2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid

C18H20N2O2 — CID 58923421

IUPAC2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid
SMILES[C-]#[N+]c1ccc2c(C3CCCCC3)c(C)n(CC(=O)O)c2c1
InChIInChI=1S/C18H20N2O2/c1-12-18(13-6-4-3-5-7-13)15-9-8-14(19-2)10-16(15)20(12)11-17(21)22/h8-10,13H,3-7,11H2,1H3,(H,21,22)
InChIKeyAURDODRJNDCTCS-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.63
Rot. Bonds3

About 2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid

2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid (PubChem CID 58923421) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid
PubChem CID58923421
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid
SMILES[C-]#[N+]c1ccc2c(C3CCCCC3)c(C)n(CC(=O)O)c2c1
InChIInChI=1S/C18H20N2O2/c1-12-18(13-6-4-3-5-7-13)15-9-8-14(19-2)10-16(15)20(12)11-17(21)22/h8-10,13H,3-7,11H2,1H3,(H,21,22)
InChIKeyAURDODRJNDCTCS-UHFFFAOYSA-N
XLogP4.63
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
CID 130433701
2-[3-[4-(ethylamino)cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 130433726
2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid
CID 130422471
2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid
CID 130433697
2-[2-(2-cyclohexylethyl)-6-methyl-9-oxoacridin-10-yl]acetic acid
CID 138658095
2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid
CID 145030258
2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid
CID 146667423
2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid
CID 145030288
methyl 3-cyclohexyl-2-(2,3-dihydrofuran-3-yl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
CID 70839027
2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
CID 130422447
2-[6-chloro-3-(4-chlorobenzoyl)-2-methylindol-1-yl]acetic acid
CID 154125562
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyphenyl)indole-6-carboxylic acid
CID 58923454

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid?
The IUPAC name of 2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid (CID 58923421) is 2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid?
The canonical SMILES for 2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid is [C-]#[N+]c1ccc2c(C3CCCCC3)c(C)n(CC(=O)O)c2c1.
What is the InChIKey of 2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid?
The InChIKey is AURDODRJNDCTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-12-18(13-6-4-3-5-7-13)15-9-8-14(19-2)10-16(15)20(12)11-17(21)22/h8-10,13H,3-7,11H2,1H3,(H,21,22).
What are the key properties of 2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid?
2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid has a molecular weight of 296.37 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid is sourced from PubChem (CID 58923421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).