2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid

C48H48N6O6 — CID 162064681

IUPAC2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid
SMILESCc1cccc2c1c(Cn1c(=O)n(C3=C(C(=O)O)CCC3)c3ccccc31)cn2C.Cc1cccc2c1c(Cn1c(=O)n(C3CCCC3C(=O)O)c3ccccc31)cn2C
InChIInChI=1S/C24H25N3O3.C24H23N3O3/c2*1-15-7-5-12-21-22(15)16(13-25(21)2)14-26-19-9-3-4-10-20(19)27(24(26)30)18-11-6-8-17(18)23(28)29/h3-5,7,9-10,12-13,17-18H,6,8,11,14H2,1-2H3,(H,28,29);3-5,7,9-10,12-13H,6,8,11,14H2,1-2H3,(H,28,29)
InChIKeyZAHLVOOFECLOTN-UHFFFAOYSA-N
MW804.95 g/mol
LogP8.21
Rot. Bonds8

About 2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid

2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid (PubChem CID 162064681) has the molecular formula C48H48N6O6 and a molecular weight of 804.95 g/mol. Its IUPAC name is 2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid
PubChem CID162064681
Molecular FormulaC48H48N6O6
Molecular Weight804.95 g/mol
Exact Mass804.36
IUPAC Name2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid
SMILESCc1cccc2c1c(Cn1c(=O)n(C3=C(C(=O)O)CCC3)c3ccccc31)cn2C.Cc1cccc2c1c(Cn1c(=O)n(C3CCCC3C(=O)O)c3ccccc31)cn2C
InChIInChI=1S/C24H25N3O3.C24H23N3O3/c2*1-15-7-5-12-21-22(15)16(13-25(21)2)14-26-19-9-3-4-10-20(19)27(24(26)30)18-11-6-8-17(18)23(28)29/h3-5,7,9-10,12-13,17-18H,6,8,11,14H2,1-2H3,(H,28,29);3-5,7,9-10,12-13H,6,8,11,14H2,1-2H3,(H,28,29)
InChIKeyZAHLVOOFECLOTN-UHFFFAOYSA-N
XLogP8.21
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.95
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

carbonic acid;1-cyclohexyl-3-[(1,4-dimethylindol-3-yl)methyl]benzimidazol-2-one
CID 67360244
carbonic acid;1-(cyclopentylmethyl)-3-[(1,4-dimethylindol-3-yl)methyl]benzimidazol-2-one
CID 67361289
(2R)-2-cyclohexyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
CID 25191733
(2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
CID 25192314
2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid
CID 59497436
2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid
CID 59497629
trans-(1R,2R)-2-[2-[(1,4-dimethylindol-3-yl)methylamino]anilino]cyclohexane-1-carboxylic acid
CID 70280381
2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid
CID 25191866
1-[(1,4-dimethylindol-3-yl)methyl]-3-heptan-4-ylbenzimidazol-2-one
CID 123225968
(3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 59497663
(2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid
CID 25193142
(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-oxo-3-phenylpropanoic acid
CID 69097990

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid (CID 162064681) is 2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid is Cc1cccc2c1c(Cn1c(=O)n(C3=C(C(=O)O)CCC3)c3ccccc31)cn2C.Cc1cccc2c1c(Cn1c(=O)n(C3CCCC3C(=O)O)c3ccccc31)cn2C.
What is the InChIKey of 2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid?
The InChIKey is ZAHLVOOFECLOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3.C24H23N3O3/c2*1-15-7-5-12-21-22(15)16(13-25(21)2)14-26-19-9-3-4-10-20(19)27(24(26)30)18-11-6-8-17(18)23(28)29/h3-5,7,9-10,12-13,17-18H,6,8,11,14H2,1-2H3,(H,28,29);3-5,7,9-10,12-13H,6,8,11,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid?
2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid has a molecular weight of 804.95 g/mol, XLogP of 8.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentane-1-carboxylic acid;2-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 162064681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).