1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid

C21H22N4O2 — CID 23516975

IUPAC1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid
SMILESCN(C)CCn1c(Cn2cc(C(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C21H22N4O2/c1-23(2)11-12-25-19-10-6-4-8-17(19)22-20(25)14-24-13-16(21(26)27)15-7-3-5-9-18(15)24/h3-10,13H,11-12,14H2,1-2H3,(H,26,27)
InChIKeyLUYZXPWHEPVKHY-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.30
Rot. Bonds6

About 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid

1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid (PubChem CID 23516975) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid
PubChem CID23516975
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid
SMILESCN(C)CCn1c(Cn2cc(C(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C21H22N4O2/c1-23(2)11-12-25-19-10-6-4-8-17(19)22-20(25)14-24-13-16(21(26)27)15-7-3-5-9-18(15)24/h3-10,13H,11-12,14H2,1-2H3,(H,26,27)
InChIKeyLUYZXPWHEPVKHY-UHFFFAOYSA-N
XLogP3.30
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(naphthalen-1-ylmethyl)indole-3-carboxylic acid
CID 91690124
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
CID 23551468
N,N-dimethyl-2-(2-methylbenzimidazol-1-yl)ethanamine;ethane
CID 144946605
N-[[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methyl]acetamide
CID 52904872
1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid
CID 54957599
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 23551470
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 74062106
1-(2-ethylsulfonylethyl)indole-3-carboxylic acid
CID 43807959
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
N,N-dimethyl-3-(1-propylbenzimidazol-2-yl)propan-1-amine
CID 170866848
4-[2-(benzimidazol-1-ylmethyl)benzimidazol-1-yl]butanoic acid
CID 142757356
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carboxylic acid
CID 114346298

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid?
The IUPAC name of 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid (CID 23516975) is 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid is CN(C)CCn1c(Cn2cc(C(=O)O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid?
The InChIKey is LUYZXPWHEPVKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-23(2)11-12-25-19-10-6-4-8-17(19)22-20(25)14-24-13-16(21(26)27)15-7-3-5-9-18(15)24/h3-10,13H,11-12,14H2,1-2H3,(H,26,27).
What are the key properties of 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid?
1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]indole-3-carboxylic acid is sourced from PubChem (CID 23516975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).