1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

About 1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 92524782) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is 1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name	1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID	92524782
Molecular Formula	C33H41N3O3
Molecular Weight	527.71 g/mol
Exact Mass	527.31
IUPAC Name	1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILES	COc1ccc(NC(=O)C2(N(C(=O)C[C@H]3[C@H](c4c(C)[nH]c5ccccc45)C3(C)C)C3CC3)CCCCC2)cc1
InChI	InChI=1S/C33H41N3O3/c1-21-29(25-10-6-7-11-27(25)34-21)30-26(32(30,2)3)20-28(37)36(23-14-15-23)33(18-8-5-9-19-33)31(38)35-22-12-16-24(39-4)17-13-22/h6-7,10-13,16-17,23,26,30,34H,5,8-9,14-15,18-20H2,1-4H3,(H,35,38)/t26-,30+/m0/s1
InChIKey	RLAXUJACNPGJPK-FREGXXQWSA-N
XLogP	6.95
TPSA	74.43 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?

The IUPAC name of 1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (CID 92524782) is 1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?

The canonical SMILES for 1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(C(=O)C[C@H]3[C@H](c4c(C)[nH]c5ccccc45)C3(C)C)C3CC3)CCCCC2)cc1.

What is the InChIKey of 1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?

The InChIKey is RLAXUJACNPGJPK-FREGXXQWSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-21-29(25-10-6-7-11-27(25)34-21)30-26(32(30,2)3)20-28(37)36(23-14-15-23)33(18-8-5-9-19-33)31(38)35-22-12-16-24(39-4)17-13-22/h6-7,10-13,16-17,23,26,30,34H,5,8-9,14-15,18-20H2,1-4H3,(H,35,38)/t26-,30+/m0/s1.

What are the key properties of 1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?

1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclopropyl-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 92524782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).