N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide

C33H30ClN5O3 — CID 67113306

About N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide

N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide (PubChem CID 67113306) has the molecular formula C33H30ClN5O3 and a molecular weight of 580.09 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide
• PubChem CID: 67113306
• Molecular Formula: C33H30ClN5O3
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.20
• IUPAC Name: N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide
• SMILES: O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccc4[nH]ccc4c3)cc2Cl)cc1)c1ccc(N2CCC(O)CC2)cc1
• InChI: InChI=1S/C33H30ClN5O3/c34-29-20-26(38-33(42)23-3-11-30-22(19-23)13-16-35-30)8-12-31(29)36-24-4-6-25(7-5-24)37-32(41)21-1-9-27(10-2-21)39-17-14-28(40)15-18-39/h1-13,16,19-20,28,35-36,40H,14-15,17-18H2,(H,37,41)(H,38,42)
• InChIKey: DDOCUAKYWMOVRK-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 109.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide (CID 67113306) is N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide is O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccc4[nH]ccc4c3)cc2Cl)cc1)c1ccc(N2CCC(O)CC2)cc1.

What is the InChIKey of N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide?

The InChIKey is DDOCUAKYWMOVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN5O3/c34-29-20-26(38-33(42)23-3-11-30-22(19-23)13-16-35-30)8-12-31(29)36-24-4-6-25(7-5-24)37-32(41)21-1-9-27(10-2-21)39-17-14-28(40)15-18-39/h1-13,16,19-20,28,35-36,40H,14-15,17-18H2,(H,37,41)(H,38,42).

What are the key properties of N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide?

N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide has a molecular weight of 580.09 g/mol, XLogP of 7.03, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 67113306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).