3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide

C19H25BrN2O2 — CID 52538277

IUPAC3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide
SMILESC[C@H]1CCCC[C@H]1OCCNC(=O)c1c(Br)c2ccccc2n1C
InChIInChI=1S/C19H25BrN2O2/c1-13-7-3-6-10-16(13)24-12-11-21-19(23)18-17(20)14-8-4-5-9-15(14)22(18)2/h4-5,8-9,13,16H,3,6-7,10-12H2,1-2H3,(H,21,23)/t13-,16+/m0/s1
InChIKeyZAKASKXJXLVQEY-XJKSGUPXSA-N
MW393.33 g/mol
LogP4.27
Rot. Bonds5

About 3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide

3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide (PubChem CID 52538277) has the molecular formula C19H25BrN2O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide
PubChem CID52538277
Molecular FormulaC19H25BrN2O2
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide
SMILESC[C@H]1CCCC[C@H]1OCCNC(=O)c1c(Br)c2ccccc2n1C
InChIInChI=1S/C19H25BrN2O2/c1-13-7-3-6-10-16(13)24-12-11-21-19(23)18-17(20)14-8-4-5-9-15(14)22(18)2/h4-5,8-9,13,16H,3,6-7,10-12H2,1-2H3,(H,21,23)/t13-,16+/m0/s1
InChIKeyZAKASKXJXLVQEY-XJKSGUPXSA-N
XLogP4.27
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 94815210
N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94121849
3-bromo-1-methyl-N-[2-(2-methylphenyl)ethyl]indole-2-carboxamide
CID 55662850
4-bromo-2-chloro-N-[2-(2-methylcyclohexyl)oxyethyl]benzamide
CID 55849532
1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]pyrazole-4-carboxamide
CID 71886952
5-chloro-N-[2-(2-methylcyclohexyl)oxyethyl]furan-2-carboxamide
CID 51115806
1-methyl-N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]pyrazole-4-carboxamide
CID 51726445
3-bromo-N-[(2-fluorophenyl)methyl]-1-methylindole-2-carboxamide
CID 46435391
1,3,5-trimethyl-N-[2-(2-methylcyclohexyl)oxyethyl]pyrazole-4-carboxamide
CID 51081065
1-(2-fluorophenyl)-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 47034705
2-(2-methoxyphenyl)-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]acetamide
CID 51948594

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide?
The IUPAC name of 3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide (CID 52538277) is 3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide.
What is the SMILES notation for 3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide?
The canonical SMILES for 3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide is C[C@H]1CCCC[C@H]1OCCNC(=O)c1c(Br)c2ccccc2n1C.
What is the InChIKey of 3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide?
The InChIKey is ZAKASKXJXLVQEY-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H25BrN2O2/c1-13-7-3-6-10-16(13)24-12-11-21-19(23)18-17(20)14-8-4-5-9-15(14)22(18)2/h4-5,8-9,13,16H,3,6-7,10-12H2,1-2H3,(H,21,23)/t13-,16+/m0/s1.
What are the key properties of 3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide?
3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide has a molecular weight of 393.33 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]indole-2-carboxamide is sourced from PubChem (CID 52538277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).