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

C40H48N4O3 — CID 17037649

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

1-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide (PubChem CID 17037649) has the molecular formula C40H48N4O3 and a molecular weight of 632.85 g/mol. Its IUPAC name is 1-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
• PubChem CID: 17037649
• Molecular Formula: C40H48N4O3
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.37
• IUPAC Name: 1-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccccc2)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCCCC2)C1(C)C
• InChI: InChI=1S/C40H48N4O3/c1-28-36(32-14-8-9-15-34(32)41-28)37-33(39(37,2)3)26-35(45)44(27-29-12-6-4-7-13-29)40(20-10-5-11-21-40)38(46)42-30-16-18-31(19-17-30)43-22-24-47-25-23-43/h4,6-9,12-19,33,37,41H,5,10-11,20-27H2,1-3H3,(H,42,46)/t33-,37-/m1/s1
• InChIKey: CJXLVMXONMMJBI-PZSMLTKBSA-N
• XLogP: 7.81
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide (CID 17037649) is 1-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide.

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

The canonical SMILES for 1-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide is Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccccc2)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCCCC2)C1(C)C.

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

The InChIKey is CJXLVMXONMMJBI-PZSMLTKBSA-N. The full InChI is InChI=1S/C40H48N4O3/c1-28-36(32-14-8-9-15-34(32)41-28)37-33(39(37,2)3)26-35(45)44(27-29-12-6-4-7-13-29)40(20-10-5-11-21-40)38(46)42-30-16-18-31(19-17-30)43-22-24-47-25-23-43/h4,6-9,12-19,33,37,41H,5,10-11,20-27H2,1-3H3,(H,42,46)/t33-,37-/m1/s1.

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

1-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide has a molecular weight of 632.85 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 17037649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).