(1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C30H31FN4O3 — CID 94860425

About (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

(1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 94860425) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• PubChem CID: 94860425
• Molecular Formula: C30H31FN4O3
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.24
• IUPAC Name: (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES: COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C30H31FN4O3/c1-38-27-11-6-19(16-20(27)18-34-12-14-35(15-13-34)22-9-7-21(31)8-10-22)28-29-24(17-26(33-28)30(36)37)23-4-2-3-5-25(23)32-29/h2-11,16,26,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t26-,28+/m1/s1
• InChIKey: NMHUDCOGYBAHCI-IAPPQJPRSA-N
• XLogP: 4.33
• TPSA: 80.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The IUPAC name of (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 94860425) is (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

What is the SMILES notation for (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The canonical SMILES for (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The InChIKey is NMHUDCOGYBAHCI-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-38-27-11-6-19(16-20(27)18-34-12-14-35(15-13-34)22-9-7-21(31)8-10-22)28-29-24(17-26(33-28)30(36)37)23-4-2-3-5-25(23)32-29/h2-11,16,26,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t26-,28+/m1/s1.

What are the key properties of (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

(1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 514.60 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 94860425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).