1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid

C33H35N5O2 — CID 19434328

IUPAC1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cn3ccnc3)ccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H35N5O2/c39-33(40)31-23-29-22-26(24-36-17-14-34-25-36)12-13-30(29)38(31)16-7-15-35-18-20-37(21-19-35)32(27-8-3-1-4-9-27)28-10-5-2-6-11-28/h1-6,8-14,17,22-23,25,32H,7,15-16,18-21,24H2,(H,39,40)
InChIKeyYWQQNLQCUHGRFU-UHFFFAOYSA-N
MW533.68 g/mol
LogP5.38
Rot. Bonds10

About 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid (PubChem CID 19434328) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid
PubChem CID19434328
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cn3ccnc3)ccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H35N5O2/c39-33(40)31-23-29-22-26(24-36-17-14-34-25-36)12-13-30(29)38(31)16-7-15-35-18-20-37(21-19-35)32(27-8-3-1-4-9-27)28-10-5-2-6-11-28/h1-6,8-14,17,22-23,25,32H,7,15-16,18-21,24H2,(H,39,40)
InChIKeyYWQQNLQCUHGRFU-UHFFFAOYSA-N
XLogP5.38
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-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)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid (CID 19434328) is 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid is O=C(O)c1cc2cc(Cn3ccnc3)ccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid?
The InChIKey is YWQQNLQCUHGRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c39-33(40)31-23-29-22-26(24-36-17-14-34-25-36)12-13-30(29)38(31)16-7-15-35-18-20-37(21-19-35)32(27-8-3-1-4-9-27)28-10-5-2-6-11-28/h1-6,8-14,17,22-23,25,32H,7,15-16,18-21,24H2,(H,39,40).
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid?
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid has a molecular weight of 533.68 g/mol, XLogP of 5.38, 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)propyl]-5-(imidazol-1-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 19434328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).