Nintedanib

C₃₁H₃₃N₅O₄ — CID 135423438

About Nintedanib

Nintedanib (PubChem CID 135423438) has the molecular formula C₃₁H₃₃N₅O₄ and a molecular weight of 539.64 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: Nintedanib
• PubChem CID: 135423438
• Molecular Formula: C₃₁H₃₃N₅O₄
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3/b32-29+
• InChIKey: CPMDPSXJELVGJG-UUDCSCGESA-N
• XLogP: 4.04
• TPSA: 101.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Nintedanib?

The IUPAC name of Nintedanib (CID 135423438) is methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

What is the SMILES notation for Nintedanib?

The canonical SMILES for Nintedanib is COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.

What is the InChIKey of Nintedanib?

The InChIKey is CPMDPSXJELVGJG-UUDCSCGESA-N. The full InChI is InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3/b32-29+.

What are the key properties of Nintedanib?

Nintedanib has a molecular weight of 539.64 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Nintedanib is sourced from PubChem (CID 135423438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135423438 — identifiers, structure, computed properties (public domain)

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