1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid

C32H33N5O2 — CID 10673520

IUPAC1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cn3ccnc3)cn(CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C32H33N5O2/c38-32(39)27-11-12-29-28(22-35-14-13-33-24-35)23-37(30(29)21-27)20-17-34-15-18-36(19-16-34)31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21,23-24,31H,15-20,22H2,(H,38,39)
InChIKeyNMDWIUCUCHILCO-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.99
Rot. Bonds9

About 1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid

1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (PubChem CID 10673520) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
PubChem CID10673520
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Name1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(Cn3ccnc3)cn(CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C32H33N5O2/c38-32(39)27-11-12-29-28(22-35-14-13-33-24-35)23-37(30(29)21-27)20-17-34-15-18-36(19-16-34)31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21,23-24,31H,15-20,22H2,(H,38,39)
InChIKeyNMDWIUCUCHILCO-UHFFFAOYSA-N
XLogP4.99
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
2-[4-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 46927844
2-[5-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 127053315
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
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CID 10026868
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid (CID 10673520) is 1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(Cn3ccnc3)cn(CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of 1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
The InChIKey is NMDWIUCUCHILCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c38-32(39)27-11-12-29-28(22-35-14-13-33-24-35)23-37(30(29)21-27)20-17-34-15-18-36(19-16-34)31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21,23-24,31H,15-20,22H2,(H,38,39).
What are the key properties of 1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid?
1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid has a molecular weight of 519.65 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 10673520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).