1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid

C34H37N5O2 — CID 22067136

IUPAC1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESCC(CCn1cc(Cn2ccnc2)c2ccc(C(=O)O)cc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H37N5O2/c1-26(37-18-20-38(21-19-37)33(27-8-4-2-5-9-27)28-10-6-3-7-11-28)14-16-39-24-30(23-36-17-15-35-25-36)31-13-12-29(34(40)41)22-32(31)39/h2-13,15,17,22,24-26,33H,14,16,18-21,23H2,1H3,(H,40,41)
InChIKeyYPNXDOAKDIAFRT-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.77
Rot. Bonds10

About 1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid

1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (PubChem CID 22067136) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
PubChem CID22067136
Molecular FormulaC34H37N5O2
Molecular Weight547.70 g/mol
Exact Mass547.29
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESCC(CCn1cc(Cn2ccnc2)c2ccc(C(=O)O)cc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H37N5O2/c1-26(37-18-20-38(21-19-37)33(27-8-4-2-5-9-27)28-10-6-3-7-11-28)14-16-39-24-30(23-36-17-15-35-25-36)31-13-12-29(34(40)41)22-32(31)39/h2-13,15,17,22,24-26,33H,14,16,18-21,23H2,1H3,(H,40,41)
InChIKeyYPNXDOAKDIAFRT-UHFFFAOYSA-N
XLogP5.77
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (CID 22067136) is 1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is CC(CCn1cc(Cn2ccnc2)c2ccc(C(=O)O)cc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The InChIKey is YPNXDOAKDIAFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2/c1-26(37-18-20-38(21-19-37)33(27-8-4-2-5-9-27)28-10-6-3-7-11-28)14-16-39-24-30(23-36-17-15-35-25-36)31-13-12-29(34(40)41)22-32(31)39/h2-13,15,17,22,24-26,33H,14,16,18-21,23H2,1H3,(H,40,41).
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid has a molecular weight of 547.70 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperazin-1-yl)butyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 22067136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).