4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C28H26N4O3 — CID 58306754

IUPAC4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(C(=O)NCC2CCC(C(=O)O)CC2)c2c(ccn2Cc2cc3ccccc3cn2)c1
InChIInChI=1S/C28H26N4O3/c29-14-19-11-22-9-10-32(17-24-13-21-3-1-2-4-23(21)16-30-24)26(22)25(12-19)27(33)31-15-18-5-7-20(8-6-18)28(34)35/h1-4,9-13,16,18,20H,5-8,15,17H2,(H,31,33)(H,34,35)
InChIKeyCGRZJQTWFWWTPF-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.73
Rot. Bonds6

About 4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 58306754) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID58306754
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(C(=O)NCC2CCC(C(=O)O)CC2)c2c(ccn2Cc2cc3ccccc3cn2)c1
InChIInChI=1S/C28H26N4O3/c29-14-19-11-22-9-10-32(17-24-13-21-3-1-2-4-23(21)16-30-24)26(22)25(12-19)27(33)31-15-18-5-7-20(8-6-18)28(34)35/h1-4,9-13,16,18,20H,5-8,15,17H2,(H,31,33)(H,34,35)
InChIKeyCGRZJQTWFWWTPF-UHFFFAOYSA-N
XLogP4.73
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306605
4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306437
methyl 4-[[[1-[(5-phenyl-2-pyridinyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306980
methyl 4-[[[5-chloro-1-[(5-piperidin-1-yl-2-pyridinyl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306943
5-chloro-N-[[4-[hydroxy(methoxy)methyl]cyclohexyl]methyl]-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide
CID 143893667
N-(cyclohexylmethyl)-1-[(5-phenyl-2-pyridinyl)methyl]indole-7-carboxamide;formic acid
CID 143893700
4-[[[1-(quinolin-2-ylmethyl)indole-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306839
[4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate
CID 87184286
1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide
CID 58306652
2-(5-cyanoindol-1-yl)-N-(cyclopropylmethyl)acetamide
CID 107920232
4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 176771700
4-[[[5-chloro-2-(5-chloroindol-1-yl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306531

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 58306754) is 4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is N#Cc1cc(C(=O)NCC2CCC(C(=O)O)CC2)c2c(ccn2Cc2cc3ccccc3cn2)c1.
What is the InChIKey of 4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CGRZJQTWFWWTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c29-14-19-11-22-9-10-32(17-24-13-21-3-1-2-4-23(21)16-30-24)26(22)25(12-19)27(33)31-15-18-5-7-20(8-6-18)28(34)35/h1-4,9-13,16,18,20H,5-8,15,17H2,(H,31,33)(H,34,35).
What are the key properties of 4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 466.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-cyano-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58306754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).