1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide

C29H36N4O2 — CID 70320702

IUPAC1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCc1ccc(N2C[C@@H](NC(=O)[C@@H]3CCCC[C@@H]3NC(=O)c3cc4ccccc4n3C)CC2C)cc1
InChIInChI=1S/C29H36N4O2/c1-19-12-14-23(15-13-19)33-18-22(16-20(33)2)30-28(34)24-9-5-6-10-25(24)31-29(35)27-17-21-8-4-7-11-26(21)32(27)3/h4,7-8,11-15,17,20,22,24-25H,5-6,9-10,16,18H2,1-3H3,(H,30,34)(H,31,35)/t20?,22-,24+,25-/m0/s1
InChIKeyCZAXIBFWUPQRKG-UMDLYYTKSA-N
MW472.63 g/mol
LogP4.56
Rot. Bonds5

About 1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide

1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide (PubChem CID 70320702) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
PubChem CID70320702
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCc1ccc(N2C[C@@H](NC(=O)[C@@H]3CCCC[C@@H]3NC(=O)c3cc4ccccc4n3C)CC2C)cc1
InChIInChI=1S/C29H36N4O2/c1-19-12-14-23(15-13-19)33-18-22(16-20(33)2)30-28(34)24-9-5-6-10-25(24)31-29(35)27-17-21-8-4-7-11-26(21)32(27)3/h4,7-8,11-15,17,20,22,24-25H,5-6,9-10,16,18H2,1-3H3,(H,30,34)(H,31,35)/t20?,22-,24+,25-/m0/s1
InChIKeyCZAXIBFWUPQRKG-UMDLYYTKSA-N
XLogP4.56
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
The IUPAC name of 1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide (CID 70320702) is 1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide is Cc1ccc(N2C[C@@H](NC(=O)[C@@H]3CCCC[C@@H]3NC(=O)c3cc4ccccc4n3C)CC2C)cc1.
What is the InChIKey of 1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
The InChIKey is CZAXIBFWUPQRKG-UMDLYYTKSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-19-12-14-23(15-13-19)33-18-22(16-20(33)2)30-28(34)24-9-5-6-10-25(24)31-29(35)27-17-21-8-4-7-11-26(21)32(27)3/h4,7-8,11-15,17,20,22,24-25H,5-6,9-10,16,18H2,1-3H3,(H,30,34)(H,31,35)/t20?,22-,24+,25-/m0/s1.
What are the key properties of 1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S,2R)-2-[[(3S)-5-methyl-1-(4-methylphenyl)pyrrolidin-3-yl]carbamoyl]cyclohexyl]indole-2-carboxamide is sourced from PubChem (CID 70320702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).