[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate

C19H24N2O3 — CID 11906029

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C19H24N2O3/c1-12-6-5-9-15(13(12)2)21-18(22)11-24-19(23)17-10-14-7-3-4-8-16(14)20-17/h3-4,7-8,10,12-13,15,20H,5-6,9,11H2,1-2H3,(H,21,22)/t12-,13+,15+/m0/s1
InChIKeyPUDMSRZPKULIFP-GZBFAFLISA-N
MW328.41 g/mol
LogP3.27
Rot. Bonds4

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate (PubChem CID 11906029) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate
PubChem CID11906029
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C19H24N2O3/c1-12-6-5-9-15(13(12)2)21-18(22)11-24-19(23)17-10-14-7-3-4-8-16(14)20-17/h3-4,7-8,10,12-13,15,20H,5-6,9,11H2,1-2H3,(H,21,22)/t12-,13+,15+/m0/s1
InChIKeyPUDMSRZPKULIFP-GZBFAFLISA-N
XLogP3.27
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate 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-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723695
[2-(cyclopentylamino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723573
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7925541
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 4112239
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122852
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 11913970

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate (CID 11906029) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate?
The InChIKey is PUDMSRZPKULIFP-GZBFAFLISA-N. The full InChI is InChI=1S/C19H24N2O3/c1-12-6-5-9-15(13(12)2)21-18(22)11-24-19(23)17-10-14-7-3-4-8-16(14)20-17/h3-4,7-8,10,12-13,15,20H,5-6,9,11H2,1-2H3,(H,21,22)/t12-,13+,15+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate is sourced from PubChem (CID 11906029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).