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

C30H40N4O2 — CID 58808353

IUPAC1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCc1ccccc1NC[C@H](CC(C)C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C30H40N4O2/c1-20(2)17-23(19-31-25-14-8-5-11-21(25)3)32-29(35)24-13-7-9-15-26(24)33-30(36)28-18-22-12-6-10-16-27(22)34(28)4/h5-6,8,10-12,14,16,18,20,23-24,26,31H,7,9,13,15,17,19H2,1-4H3,(H,32,35)(H,33,36)/t23-,24+,26-/m0/s1
InChIKeySNTXQENQYLSGKP-GSLIJJQTSA-N
MW488.68 g/mol
LogP5.42
Rot. Bonds9

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

1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide (PubChem CID 58808353) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
PubChem CID58808353
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCc1ccccc1NC[C@H](CC(C)C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C30H40N4O2/c1-20(2)17-23(19-31-25-14-8-5-11-21(25)3)32-29(35)24-13-7-9-15-26(24)33-30(36)28-18-22-12-6-10-16-27(22)34(28)4/h5-6,8,10-12,14,16,18,20,23-24,26,31H,7,9,13,15,17,19H2,1-4H3,(H,32,35)(H,33,36)/t23-,24+,26-/m0/s1
InChIKeySNTXQENQYLSGKP-GSLIJJQTSA-N
XLogP5.42
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
The IUPAC name of 1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide (CID 58808353) is 1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide is Cc1ccccc1NC[C@H](CC(C)C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of 1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
The InChIKey is SNTXQENQYLSGKP-GSLIJJQTSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-20(2)17-23(19-31-25-14-8-5-11-21(25)3)32-29(35)24-13-7-9-15-26(24)33-30(36)28-18-22-12-6-10-16-27(22)34(28)4/h5-6,8,10-12,14,16,18,20,23-24,26,31H,7,9,13,15,17,19H2,1-4H3,(H,32,35)(H,33,36)/t23-,24+,26-/m0/s1.
What are the key properties of 1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide?
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 5.42, 9 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-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide is sourced from PubChem (CID 58808353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).