[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate

C21H28N2O3 — CID 30668454

IUPAC[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)cc2c1C
InChIInChI=1S/C21H28N2O3/c1-12-7-5-6-8-18(12)23-20(24)15(4)26-21(25)16-9-10-19-17(11-16)13(2)14(3)22-19/h9-12,15,18,22H,5-8H2,1-4H3,(H,23,24)/t12-,15-,18-/m1/s1
InChIKeyYQJHMKJUYCOESB-CDHAZOANSA-N
MW356.47 g/mol
LogP4.02
Rot. Bonds4

About [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 30668454) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID30668454
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)cc2c1C
InChIInChI=1S/C21H28N2O3/c1-12-7-5-6-8-18(12)23-20(24)15(4)26-21(25)16-9-10-19-17(11-16)13(2)14(3)22-19/h9-12,15,18,22H,5-8H2,1-4H3,(H,23,24)/t12-,15-,18-/m1/s1
InChIKeyYQJHMKJUYCOESB-CDHAZOANSA-N
XLogP4.02
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820189
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012581
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968111
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46794999

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (CID 30668454) is [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)cc2c1C.
What is the InChIKey of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is YQJHMKJUYCOESB-CDHAZOANSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-12-7-5-6-8-18(12)23-20(24)15(4)26-21(25)16-9-10-19-17(11-16)13(2)14(3)22-19/h9-12,15,18,22H,5-8H2,1-4H3,(H,23,24)/t12-,15-,18-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 30668454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).