6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide

C44H44Cl3N7O4 — CID 71476992

About 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide

6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide (PubChem CID 71476992) has the molecular formula C44H44Cl3N7O4 and a molecular weight of 841.24 g/mol. Its IUPAC name is 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide
• PubChem CID: 71476992
• Molecular Formula: C44H44Cl3N7O4
• Molecular Weight: 841.24 g/mol
• Exact Mass: 839.25
• IUPAC Name: 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide
• SMILES: COCCOc1ccc(N2CCC(N3CCNCC3=O)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C44H44Cl3N7O4/c1-27(33-11-8-29(45)22-35(33)47)54-26-49-41(28-6-4-3-5-7-28)43(54)40-34-12-9-30(46)23-36(34)50-42(40)44(56)51-37-24-32(58-21-20-57-2)10-13-38(37)52-17-14-31(15-18-52)53-19-16-48-25-39(53)55/h3-13,22-24,26-27,31,48,50H,14-21,25H2,1-2H3,(H,51,56)/t27-/m0/s1
• InChIKey: FYMANUWNBUDGEJ-MHZLTWQESA-N
• XLogP: 8.95
• TPSA: 116.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.24
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide?

The IUPAC name of 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide (CID 71476992) is 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide?

The canonical SMILES for 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide is COCCOc1ccc(N2CCC(N3CCNCC3=O)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2Cl)c1.

What is the InChIKey of 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide?

The InChIKey is FYMANUWNBUDGEJ-MHZLTWQESA-N. The full InChI is InChI=1S/C44H44Cl3N7O4/c1-27(33-11-8-29(45)22-35(33)47)54-26-49-41(28-6-4-3-5-7-28)43(54)40-34-12-9-30(46)23-36(34)50-42(40)44(56)51-37-24-32(58-21-20-57-2)10-13-38(37)52-17-14-31(15-18-52)53-19-16-48-25-39(53)55/h3-13,22-24,26-27,31,48,50H,14-21,25H2,1-2H3,(H,51,56)/t27-/m0/s1.

What are the key properties of 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide?

6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide has a molecular weight of 841.24 g/mol, XLogP of 8.95, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[5-(2-methoxyethoxy)-2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71476992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).