(5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C32H26ClFN2O3 — CID 98399489

About (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 98399489) has the molecular formula C32H26ClFN2O3 and a molecular weight of 541.02 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 98399489
• Molecular Formula: C32H26ClFN2O3
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.16
• IUPAC Name: (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cc(Cl)ccc1F)[C@H]3c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C32H26ClFN2O3/c1-38-24-12-14-29-26(18-24)25-15-16-36(32(37)27-17-22(33)9-13-28(27)34)31(30(25)35-29)21-7-10-23(11-8-21)39-19-20-5-3-2-4-6-20/h2-14,17-18,31,35H,15-16,19H2,1H3/t31-/m0/s1
• InChIKey: CBTUSGLTFSWFLF-HKBQPEDESA-N
• XLogP: 7.34
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 98399489) is (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

What is the SMILES notation for (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The canonical SMILES for (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cc(Cl)ccc1F)[C@H]3c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is CBTUSGLTFSWFLF-HKBQPEDESA-N. The full InChI is InChI=1S/C32H26ClFN2O3/c1-38-24-12-14-29-26(18-24)25-15-16-36(32(37)27-17-22(33)9-13-28(27)34)31(30(25)35-29)21-7-10-23(11-8-21)39-19-20-5-3-2-4-6-20/h2-14,17-18,31,35H,15-16,19H2,1H3/t31-/m0/s1.

What are the key properties of (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

(5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 541.02 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-2-fluorophenyl)-[(1S)-6-methoxy-1-(4-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 98399489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).