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

C38H45N5O3 — CID 98203268

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

1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide (PubChem CID 98203268) has the molecular formula C38H45N5O3 and a molecular weight of 619.81 g/mol. Its IUPAC name is 1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide
• PubChem CID: 98203268
• Molecular Formula: C38H45N5O3
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.35
• IUPAC Name: 1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(Cc2cccnc2)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCCC2)C1(C)C
• InChI: InChI=1S/C38H45N5O3/c1-26-34(30-10-4-5-11-32(30)40-26)35-31(37(35,2)3)23-33(44)43(25-27-9-8-18-39-24-27)38(16-6-7-17-38)36(45)41-28-12-14-29(15-13-28)42-19-21-46-22-20-42/h4-5,8-15,18,24,31,35,40H,6-7,16-17,19-23,25H2,1-3H3,(H,41,45)/t31-,35-/m0/s1
• InChIKey: XGNFJNQXXUFBCV-ZJJOJAIXSA-N
• XLogP: 6.82
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide (CID 98203268) is 1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide.

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

The canonical SMILES for 1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide is Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(Cc2cccnc2)C2(C(=O)Nc3ccc(N4CCOCC4)cc3)CCCC2)C1(C)C.

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

The InChIKey is XGNFJNQXXUFBCV-ZJJOJAIXSA-N. The full InChI is InChI=1S/C38H45N5O3/c1-26-34(30-10-4-5-11-32(30)40-26)35-31(37(35,2)3)23-33(44)43(25-27-9-8-18-39-24-27)38(16-6-7-17-38)36(45)41-28-12-14-29(15-13-28)42-19-21-46-22-20-42/h4-5,8-15,18,24,31,35,40H,6-7,16-17,19-23,25H2,1-3H3,(H,41,45)/t31-,35-/m0/s1.

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

1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide has a molecular weight of 619.81 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 98203268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).