1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid

C16H19NO2 — CID 117396793

IUPAC1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid
SMILESCc1c[nH]c2ccc(C3(C(=O)O)CCCCC3)cc12
InChIInChI=1S/C16H19NO2/c1-11-10-17-14-6-5-12(9-13(11)14)16(15(18)19)7-3-2-4-8-16/h5-6,9-10,17H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyLBKXUMVHHLFEAO-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.76
Rot. Bonds2

About 1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid

1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 117396793) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid
PubChem CID117396793
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid
SMILESCc1c[nH]c2ccc(C3(C(=O)O)CCCCC3)cc12
InChIInChI=1S/C16H19NO2/c1-11-10-17-14-6-5-12(9-13(11)14)16(15(18)19)7-3-2-4-8-16/h5-6,9-10,17H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyLBKXUMVHHLFEAO-UHFFFAOYSA-N
XLogP3.76
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid (CID 117396793) is 1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid is Cc1c[nH]c2ccc(C3(C(=O)O)CCCCC3)cc12.
What is the InChIKey of 1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is LBKXUMVHHLFEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11-10-17-14-6-5-12(9-13(11)14)16(15(18)19)7-3-2-4-8-16/h5-6,9-10,17H,2-4,7-8H2,1H3,(H,18,19).
What are the key properties of 1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid?
1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117396793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).