1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid

C26H30FN3O2 — CID 145226572

IUPAC1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESCC1(C)CCCCC1.Cc1[nH]c2ccc(F)cc2c1Cc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C18H14FN3O2.C8H16/c1-9-12(13-7-11(19)3-5-14(13)20-9)8-17-21-15-4-2-10(18(23)24)6-16(15)22-17;1-8(2)6-4-3-5-7-8/h2-7,20H,8H2,1H3,(H,21,22)(H,23,24);3-7H2,1-2H3
InChIKeyNLMNMBWWFYLTOA-UHFFFAOYSA-N
MW435.54 g/mol
LogP6.76
Rot. Bonds3

About 1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid

1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 145226572) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID145226572
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESCC1(C)CCCCC1.Cc1[nH]c2ccc(F)cc2c1Cc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C18H14FN3O2.C8H16/c1-9-12(13-7-11(19)3-5-14(13)20-9)8-17-21-15-4-2-10(18(23)24)6-16(15)22-17;1-8(2)6-4-3-5-7-8/h2-7,20H,8H2,1H3,(H,21,22)(H,23,24);3-7H2,1-2H3
InChIKeyNLMNMBWWFYLTOA-UHFFFAOYSA-N
XLogP6.76
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

1,1-dimethylcyclohexane;methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazole-5-carboxylate
CID 145226524
1,1-dimethylcyclohexane;methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226545
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829287
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
6-fluoro-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole
CID 71367754
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride
CID 119885358
1-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 119885393
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 31968622

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid (CID 145226572) is 1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid is CC1(C)CCCCC1.Cc1[nH]c2ccc(F)cc2c1Cc1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is NLMNMBWWFYLTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2.C8H16/c1-9-12(13-7-11(19)3-5-14(13)20-9)8-17-21-15-4-2-10(18(23)24)6-16(15)22-17;1-8(2)6-4-3-5-7-8/h2-7,20H,8H2,1H3,(H,21,22)(H,23,24);3-7H2,1-2H3.
What are the key properties of 1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid?
1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 435.54 g/mol, XLogP of 6.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclohexane;2-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 145226572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).