1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide

C33H46N4O2 — CID 58808390

IUPAC1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCC(C)CC(CNCCCCc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C33H46N4O2/c1-24(2)21-27(23-34-20-12-11-15-25-13-5-4-6-14-25)35-32(38)28-17-8-9-18-29(28)36-33(39)31-22-26-16-7-10-19-30(26)37(31)3/h4-7,10,13-14,16,19,22,24,27-29,34H,8-9,11-12,15,17-18,20-21,23H2,1-3H3,(H,35,38)(H,36,39)/t27?,28-,29+/m1/s1
InChIKeyXWSORAVAWXHCOK-WUFLDLQOSA-N
MW530.76 g/mol
LogP5.61
Rot. Bonds13

About 1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide

1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide (PubChem CID 58808390) has the molecular formula C33H46N4O2 and a molecular weight of 530.76 g/mol. Its IUPAC name is 1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
PubChem CID58808390
Molecular FormulaC33H46N4O2
Molecular Weight530.76 g/mol
Exact Mass530.36
IUPAC Name1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCC(C)CC(CNCCCCc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C33H46N4O2/c1-24(2)21-27(23-34-20-12-11-15-25-13-5-4-6-14-25)35-32(38)28-17-8-9-18-29(28)36-33(39)31-22-26-16-7-10-19-30(26)37(31)3/h4-7,10,13-14,16,19,22,24,27-29,34H,8-9,11-12,15,17-18,20-21,23H2,1-3H3,(H,35,38)(H,36,39)/t27?,28-,29+/m1/s1
InChIKeyXWSORAVAWXHCOK-WUFLDLQOSA-N
XLogP5.61
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808353
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808286
N-[2-[(1-cyano-2-phenylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 23510236
N-[(1S,2R)-2-[(1-hydroxyimino-4-methylpentan-2-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 87733242
N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 140525731
2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid
CID 58808378
2-[(1-methylindole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 23510298
N-[(1S,2R)-2-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-methylindole-2-carboxamide
CID 58808394
N-[(1S,2R)-2-[[(2R)-2-hydroxypropyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;1-methyl-N-[(1S,2R)-2-(2-oxopropylcarbamoyl)cyclohexyl]indole-2-carboxamide
CID 161137068
N-[(1S,2R)-2-[[(1S)-1-cyanobutyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;bis(N-[(1S,2R)-2-[(1-cyano-4-hydroxybutyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide)
CID 158118235
N-[(1S,2R)-2-[(1-benzylpyrrolidin-3-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 58808291
N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 91485427

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
The IUPAC name of 1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide (CID 58808390) is 1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide is CC(C)CC(CNCCCCc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of 1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
The InChIKey is XWSORAVAWXHCOK-WUFLDLQOSA-N. The full InChI is InChI=1S/C33H46N4O2/c1-24(2)21-27(23-34-20-12-11-15-25-13-5-4-6-14-25)35-32(38)28-17-8-9-18-29(28)36-33(39)31-22-26-16-7-10-19-30(26)37(31)3/h4-7,10,13-14,16,19,22,24,27-29,34H,8-9,11-12,15,17-18,20-21,23H2,1-3H3,(H,35,38)(H,36,39)/t27?,28-,29+/m1/s1.
What are the key properties of 1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide has a molecular weight of 530.76 g/mol, XLogP of 5.61, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide is sourced from PubChem (CID 58808390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).