4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid

C31H31F3N2O4 — CID 135234636

About 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid

4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid (PubChem CID 135234636) has the molecular formula C31H31F3N2O4 and a molecular weight of 552.59 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid
• PubChem CID: 135234636
• Molecular Formula: C31H31F3N2O4
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.22
• IUPAC Name: 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid
• SMILES: COc1cc(-c2cc(F)c(C3c4[nH]c5ccccc5c4C[C@@H](CF)N3CC(C)(C)F)c(OC)c2)ccc1C(=O)O
• InChI: InChI=1S/C31H31F3N2O4/c1-31(2,34)16-36-19(15-32)14-22-20-7-5-6-8-24(20)35-28(22)29(36)27-23(33)11-18(13-26(27)40-4)17-9-10-21(30(37)38)25(12-17)39-3/h5-13,19,29,35H,14-16H2,1-4H3,(H,37,38)/t19-,29?/m0/s1
• InChIKey: KMYWNORQLYDSBM-KCHZNAQISA-N
• XLogP: 6.72
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid?

The IUPAC name of 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid (CID 135234636) is 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid?

The canonical SMILES for 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid is COc1cc(-c2cc(F)c(C3c4[nH]c5ccccc5c4C[C@@H](CF)N3CC(C)(C)F)c(OC)c2)ccc1C(=O)O.

What is the InChIKey of 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid?

The InChIKey is KMYWNORQLYDSBM-KCHZNAQISA-N. The full InChI is InChI=1S/C31H31F3N2O4/c1-31(2,34)16-36-19(15-32)14-22-20-7-5-6-8-24(20)35-28(22)29(36)27-23(33)11-18(13-26(27)40-4)17-9-10-21(30(37)38)25(12-17)39-3/h5-13,19,29,35H,14-16H2,1-4H3,(H,37,38)/t19-,29?/m0/s1.

What are the key properties of 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid?

4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid has a molecular weight of 552.59 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[(3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 135234636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).