1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C23H25N3O2 — CID 122041096

IUPAC1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C23H25N3O2/c27-23(28)22-13-17-5-1-3-7-20(17)25(22)14-16-9-11-18(12-10-16)26-15-24-19-6-2-4-8-21(19)26/h2,4,6,8-12,15,17,20,22H,1,3,5,7,13-14H2,(H,27,28)
InChIKeyIIUDNHSKOSJHJU-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.24
Rot. Bonds4

About 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041096) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041096
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C23H25N3O2/c27-23(28)22-13-17-5-1-3-7-20(17)25(22)14-16-9-11-18(12-10-16)26-15-24-19-6-2-4-8-21(19)26/h2,4,6,8-12,15,17,20,22H,1,3,5,7,13-14H2,(H,27,28)
InChIKeyIIUDNHSKOSJHJU-UHFFFAOYSA-N
XLogP4.24
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678275
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
(2S,3aR,7aR)-1-[(3,4-dichlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833645
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144128
(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124697538
(2S,3aR,7aS)-1-[(2-phenyltriazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148797
1-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471528
2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043421
2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 167812169
(2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144052
(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124682854

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041096) is 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1Cc1ccc(-n2cnc3ccccc32)cc1.
What is the InChIKey of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is IIUDNHSKOSJHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c27-23(28)22-13-17-5-1-3-7-20(17)25(22)14-16-9-11-18(12-10-16)26-15-24-19-6-2-4-8-21(19)26/h2,4,6,8-12,15,17,20,22H,1,3,5,7,13-14H2,(H,27,28).
What are the key properties of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).