3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate

C27H28N3O2+ — CID 4558733

IUPAC3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate
SMILESO=C([O-])c1cccc2c(C[NH+]3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H27N3O2/c31-27(32)24-13-7-12-23-22(18-28-25(23)24)19-29-14-16-30(17-15-29)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,26,28H,14-17,19H2,(H,31,32)/p+1
InChIKeyRLEQWCPSRFQKGF-UHFFFAOYSA-O
MW426.54 g/mol
LogP0.60
Rot. Bonds6

About 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate

3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate (PubChem CID 4558733) has the molecular formula C27H28N3O2+ and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate
PubChem CID4558733
Molecular FormulaC27H28N3O2+
Molecular Weight426.54 g/mol
Exact Mass426.22
IUPAC Name3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate
SMILESO=C([O-])c1cccc2c(C[NH+]3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C27H27N3O2/c31-27(32)24-13-7-12-23-22(18-28-25(23)24)19-29-14-16-30(17-15-29)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,26,28H,14-17,19H2,(H,31,32)/p+1
InChIKeyRLEQWCPSRFQKGF-UHFFFAOYSA-O
XLogP0.60
TPSA64.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate 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 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate?
The IUPAC name of 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate (CID 4558733) is 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate.
What is the SMILES notation for 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate?
The canonical SMILES for 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate is O=C([O-])c1cccc2c(C[NH+]3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate?
The InChIKey is RLEQWCPSRFQKGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3O2/c31-27(32)24-13-7-12-23-22(18-28-25(23)24)19-29-14-16-30(17-15-29)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,26,28H,14-17,19H2,(H,31,32)/p+1.
What are the key properties of 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate?
3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 4558733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).