[2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid

C22H25N5O4 — CID 90755096

IUPAC[2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid
SMILESN#CC(NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(NC(=O)O)cc2[nH]1)C1CC1
InChIInChI=1S/C22H25N5O4/c23-11-19(12-5-6-12)27-20(28)15-3-1-2-4-16(15)26-21(29)18-9-13-7-8-14(24-22(30)31)10-17(13)25-18/h7-10,12,15-16,19,24-25H,1-6H2,(H,26,29)(H,27,28)(H,30,31)/t15-,16+,19?/m1/s1
InChIKeyYXAXWGHRCYVDEK-IEAUQHRDSA-N
MW423.47 g/mol
LogP2.96
Rot. Bonds6

About [2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid

[2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid (PubChem CID 90755096) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid
PubChem CID90755096
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name[2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid
SMILESN#CC(NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(NC(=O)O)cc2[nH]1)C1CC1
InChIInChI=1S/C22H25N5O4/c23-11-19(12-5-6-12)27-20(28)15-3-1-2-4-16(15)26-21(29)18-9-13-7-8-14(24-22(30)31)10-17(13)25-18/h7-10,12,15-16,19,24-25H,1-6H2,(H,26,29)(H,27,28)(H,30,31)/t15-,16+,19?/m1/s1
InChIKeyYXAXWGHRCYVDEK-IEAUQHRDSA-N
XLogP2.96
TPSA147.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid with MolForge

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Related Compounds

N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide
CID 18417109
cis-(1R,2S)-2-[(6-methylsulfanyl-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 20732557
N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide
CID 69373413
N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-1-(3-morpholin-4-ylpropyl)indole-2-carboxamide
CID 20740381
N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 11236378
cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide
CID 20740195
N-cycloheptyl-6-methyl-1H-indole-2-carboxamide
CID 113207326
2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide
CID 20732571
N-cyclooctyl-6-hydroxy-1H-indole-2-carboxamide
CID 171355249
N-[cyano(cyclopropyl)methyl]cyclopentanecarboxamide
CID 63821048
N-[2-(trifluoromethyl)cyclohexyl]-3H-benzo[e]indole-2-carboxamide
CID 51114733
N-(dicyclopropylmethyl)-1H-indole-2-carboxamide
CID 47143820

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid?
The IUPAC name of [2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid (CID 90755096) is [2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid.
What is the SMILES notation for [2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid?
The canonical SMILES for [2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid is N#CC(NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(NC(=O)O)cc2[nH]1)C1CC1.
What is the InChIKey of [2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid?
The InChIKey is YXAXWGHRCYVDEK-IEAUQHRDSA-N. The full InChI is InChI=1S/C22H25N5O4/c23-11-19(12-5-6-12)27-20(28)15-3-1-2-4-16(15)26-21(29)18-9-13-7-8-14(24-22(30)31)10-17(13)25-18/h7-10,12,15-16,19,24-25H,1-6H2,(H,26,29)(H,27,28)(H,30,31)/t15-,16+,19?/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid?
[2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid has a molecular weight of 423.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid is sourced from PubChem (CID 90755096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).