[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate

C18H21BrN2O3 — CID 46459756

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C18H21BrN2O3/c1-11-6-2-4-8-13(11)20-15(22)10-24-18(23)17-16(19)12-7-3-5-9-14(12)21-17/h3,5,7,9,11,13,21H,2,4,6,8,10H2,1H3,(H,20,22)
InChIKeyXPHFBZMUUFDZAE-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.78
Rot. Bonds4

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate (PubChem CID 46459756) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
PubChem CID46459756
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C18H21BrN2O3/c1-11-6-2-4-8-13(11)20-15(22)10-24-18(23)17-16(19)12-7-3-5-9-14(12)21-17/h3,5,7,9,11,13,21H,2,4,6,8,10H2,1H3,(H,20,22)
InChIKeyXPHFBZMUUFDZAE-UHFFFAOYSA-N
XLogP3.78
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606559
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 4846229
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825196
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169328
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956597
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3972204
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 5149215
4-O-methyl 2-O-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557788
4-O-methyl 2-O-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557790
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate (CID 46459756) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate is CC1CCCCC1NC(=O)COC(=O)c1[nH]c2ccccc2c1Br.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
The InChIKey is XPHFBZMUUFDZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-11-6-2-4-8-13(11)20-15(22)10-24-18(23)17-16(19)12-7-3-5-9-14(12)21-17/h3,5,7,9,11,13,21H,2,4,6,8,10H2,1H3,(H,20,22).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 46459756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).