6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C19H22N2O3 — CID 3273445

IUPAC6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C19H22N2O3/c1-12-13(14-6-4-5-9-17(14)21-12)10-11-20-18(22)15-7-2-3-8-16(15)19(23)24/h2-6,9,15-16,21H,7-8,10-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyBWNVJRYTHVWIGP-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.80
Rot. Bonds5

About 6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3273445) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3273445
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C19H22N2O3/c1-12-13(14-6-4-5-9-17(14)21-12)10-11-20-18(22)15-7-2-3-8-16(15)19(23)24/h2-6,9,15-16,21H,7-8,10-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyBWNVJRYTHVWIGP-UHFFFAOYSA-N
XLogP2.80
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119313731
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053
N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789052
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenylurea
CID 110775881
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxobutanamide
CID 71492148
1-(cyclopropanecarbonyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 118776913
propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7310637
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(6-methyl-2-oxopiperidin-3-yl)urea
CID 166262731
2-cyano-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide
CID 115173271
2-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 54776329

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3273445) is 6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1[nH]c2ccccc2c1CCNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BWNVJRYTHVWIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12-13(14-6-4-5-9-17(14)21-12)10-11-20-18(22)15-7-2-3-8-16(15)19(23)24/h2-6,9,15-16,21H,7-8,10-11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3273445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).