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

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Related Compounds

3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 7137887
3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 7137978
3-formyl-1H-indole-7-carboxylate
CID 3491557
2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
CID 7137853
2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
CID 7137855
3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
CID 6990165
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
CID 117182125
3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 5053632
3-[(dimethylamino)methyl]-1H-indole-7-carboxylic acid
CID 593496
3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole
CID 6947990
(2R)-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9047105

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).