2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H31ClFN5O3 — CID 152634139

IUPAC2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5c4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H31ClFN5O3/c33-24-4-1-23(27(34)16-24)18-38-9-7-21-2-5-25(17-29(21)38)37-12-10-36(11-13-37)20-31-35-28-6-3-22(32(40)41)15-30(28)39(31)19-26-8-14-42-26/h1-7,9,15-17,26H,8,10-14,18-20H2,(H,40,41)/t26-/m0/s1
InChIKeyZEDXZUWIJWCGPL-SANMLTNESA-N
MW588.08 g/mol
LogP5.64
Rot. Bonds8

About 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 152634139) has the molecular formula C32H31ClFN5O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID152634139
Molecular FormulaC32H31ClFN5O3
Molecular Weight588.08 g/mol
Exact Mass587.21
IUPAC Name2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5c4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H31ClFN5O3/c33-24-4-1-23(27(34)16-24)18-38-9-7-21-2-5-25(17-29(21)38)37-12-10-36(11-13-37)20-31-35-28-6-3-22(32(40)41)15-30(28)39(31)19-26-8-14-42-26/h1-7,9,15-17,26H,8,10-14,18-20H2,(H,40,41)/t26-/m0/s1
InChIKeyZEDXZUWIJWCGPL-SANMLTNESA-N
XLogP5.64
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 152634139) is 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5c4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is ZEDXZUWIJWCGPL-SANMLTNESA-N. The full InChI is InChI=1S/C32H31ClFN5O3/c33-24-4-1-23(27(34)16-24)18-38-9-7-21-2-5-25(17-29(21)38)37-12-10-36(11-13-37)20-31-35-28-6-3-22(32(40)41)15-30(28)39(31)19-26-8-14-42-26/h1-7,9,15-17,26H,8,10-14,18-20H2,(H,40,41)/t26-/m0/s1.
What are the key properties of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 588.08 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 152634139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).