N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide

C33H35N5O3 — CID 67114188

About N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide

N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide (PubChem CID 67114188) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
• PubChem CID: 67114188
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
• SMILES: O=C(Nc1ccc(Nc2ccc(NC(=O)c3cc4c([nH]3)CCCC4)cc2)cc1)c1ccc(N2CCC(O)CC2)cc1
• InChI: InChI=1S/C33H35N5O3/c39-29-17-19-38(20-18-29)28-15-5-22(6-16-28)32(40)35-26-11-7-24(8-12-26)34-25-9-13-27(14-10-25)36-33(41)31-21-23-3-1-2-4-30(23)37-31/h5-16,21,29,34,37,39H,1-4,17-20H2,(H,35,40)(H,36,41)
• InChIKey: IBFJPCCJJKZLPN-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 109.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?

The IUPAC name of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide (CID 67114188) is N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?

The canonical SMILES for N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide is O=C(Nc1ccc(Nc2ccc(NC(=O)c3cc4c([nH]3)CCCC4)cc2)cc1)c1ccc(N2CCC(O)CC2)cc1.

What is the InChIKey of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?

The InChIKey is IBFJPCCJJKZLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c39-29-17-19-38(20-18-29)28-15-5-22(6-16-28)32(40)35-26-11-7-24(8-12-26)34-25-9-13-27(14-10-25)36-33(41)31-21-23-3-1-2-4-30(23)37-31/h5-16,21,29,34,37,39H,1-4,17-20H2,(H,35,40)(H,36,41).

What are the key properties of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide?

N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 6.10, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 67114188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).