6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane

C29H29FN2O3 — CID 143774081

About 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane

6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane (PubChem CID 143774081) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane
• PubChem CID: 143774081
• Molecular Formula: C29H29FN2O3
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.22
• IUPAC Name: 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane
• SMILES: C.C=C(C)/C(=C\C=C/C)c1c(C(=O)O)n(Cc2cc3ccccc3[nH]c2=O)c2cc(F)c(C)cc12
• InChI: InChI=1S/C28H25FN2O3.CH4/c1-5-6-10-20(16(2)3)25-21-12-17(4)22(29)14-24(21)31(26(25)28(33)34)15-19-13-18-9-7-8-11-23(18)30-27(19)32;/h5-14H,2,15H2,1,3-4H3,(H,30,32)(H,33,34);1H4/b6-5-,20-10+
• InChIKey: MNRACXQKBLPLMQ-BCHDQFPFSA-N
• XLogP: 6.85
• TPSA: 75.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane?

The IUPAC name of 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane (CID 143774081) is 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane.

What is the SMILES notation for 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane?

The canonical SMILES for 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane is C.C=C(C)/C(=C\C=C/C)c1c(C(=O)O)n(Cc2cc3ccccc3[nH]c2=O)c2cc(F)c(C)cc12.

What is the InChIKey of 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane?

The InChIKey is MNRACXQKBLPLMQ-BCHDQFPFSA-N. The full InChI is InChI=1S/C28H25FN2O3.CH4/c1-5-6-10-20(16(2)3)25-21-12-17(4)22(29)14-24(21)31(26(25)28(33)34)15-19-13-18-9-7-8-11-23(18)30-27(19)32;/h5-14H,2,15H2,1,3-4H3,(H,30,32)(H,33,34);1H4/b6-5-,20-10+;.

What are the key properties of 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane?

6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane has a molecular weight of 472.56 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane is sourced from PubChem (CID 143774081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).