ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4605623

CCOC(=O)c1c(c2cc(ccc2[nH]1)OC)NC(=O)CN3CCc4ccccc4C3

Chemical ID:

4605623

Name [?]:

ethyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino-5-methoxy-1H-indole-2-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2cc(ccc2[nH]1)OC)NC(=O)CN3CCc4ccccc4C3

InChi [?]:

InChI=1/C23H25N3O4/c1-3-30-23(28)22-21(18-12-17(29-2)8-9-19(18)24-22)25-20(27)14-26-11-10-15-6-4-5-7-16(15)13-26/h4-9,12,24H,3,10-11,13-14H2,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,16,2,26,27,25,28,11,12,23,22,9,30,20,24,29,10,8,13,18,7,6,4,14,17,21,19,5,15,3/rA:30cCCOCOCCCCCCCCNOCNCOCNCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s10;s15;s7;s17;d18;s18;s20;s21;s22;s23;s24;d25;s26;d27;d24s28;s21s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4792
Area:	634.279
Solvation:	-5.37773
Coulombic:	-64.2707

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	407.462
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.55
LogP (Chemaxon):	3.45

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value