3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide

C35H36FN5O2 — CID 89266153

About 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide

3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide (PubChem CID 89266153) has the molecular formula C35H36FN5O2 and a molecular weight of 577.70 g/mol. Its IUPAC name is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide
• PubChem CID: 89266153
• Molecular Formula: C35H36FN5O2
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.29
• IUPAC Name: 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide
• SMILES: C=C(Nc1ccc(-c2cccc(C(=O)NC)c2C)n(Cc2cccc(-n3cc(C)c4cc(F)ccc43)c2)c1=O)[C@H](C)NC
• InChI: InChI=1S/C35H36FN5O2/c1-21-19-40(33-15-13-26(36)18-30(21)33)27-10-7-9-25(17-27)20-41-32(28-11-8-12-29(22(28)2)34(42)38-6)16-14-31(35(41)43)39-24(4)23(3)37-5/h7-19,23,37,39H,4,20H2,1-3,5-6H3,(H,38,42)/t23-/m0/s1
• InChIKey: SOCLTYZYPFZLPS-QHCPKHFHSA-N
• XLogP: 6.16
• TPSA: 80.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?

The IUPAC name of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide (CID 89266153) is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide.

What is the SMILES notation for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?

The canonical SMILES for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide is C=C(Nc1ccc(-c2cccc(C(=O)NC)c2C)n(Cc2cccc(-n3cc(C)c4cc(F)ccc43)c2)c1=O)[C@H](C)NC.

What is the InChIKey of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?

The InChIKey is SOCLTYZYPFZLPS-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H36FN5O2/c1-21-19-40(33-15-13-26(36)18-30(21)33)27-10-7-9-25(17-27)20-41-32(28-11-8-12-29(22(28)2)34(42)38-6)16-14-31(35(41)43)39-24(4)23(3)37-5/h7-19,23,37,39H,4,20H2,1-3,5-6H3,(H,38,42)/t23-/m0/s1.

What are the key properties of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?

3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide has a molecular weight of 577.70 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide is sourced from PubChem (CID 89266153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).