5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide

C17H23BrN3O+ — CID 7693934

IUPAC5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide
SMILESCC[NH+]1CCC[C@@H]1CNC(=O)c1[nH]c2ccc(Br)cc2c1C
InChIInChI=1S/C17H22BrN3O/c1-3-21-8-4-5-13(21)10-19-17(22)16-11(2)14-9-12(18)6-7-15(14)20-16/h6-7,9,13,20H,3-5,8,10H2,1-2H3,(H,19,22)/p+1/t13-/m1/s1
InChIKeyBMRNUFXPFUUGSX-CYBMUJFWSA-O
MW365.30 g/mol
LogP2.04
Rot. Bonds4

About 5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide

5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide (PubChem CID 7693934) has the molecular formula C17H23BrN3O+ and a molecular weight of 365.30 g/mol. Its IUPAC name is 5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide
PubChem CID7693934
Molecular FormulaC17H23BrN3O+
Molecular Weight365.30 g/mol
Exact Mass364.10
IUPAC Name5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide
SMILESCC[NH+]1CCC[C@@H]1CNC(=O)c1[nH]c2ccc(Br)cc2c1C
InChIInChI=1S/C17H22BrN3O/c1-3-21-8-4-5-13(21)10-19-17(22)16-11(2)14-9-12(18)6-7-15(14)20-16/h6-7,9,13,20H,3-5,8,10H2,1-2H3,(H,19,22)/p+1/t13-/m1/s1
InChIKeyBMRNUFXPFUUGSX-CYBMUJFWSA-O
XLogP2.04
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-bromo-3-methyl-1H-indole-2-carboxamide
CID 125434428
5-(azepan-1-ylsulfonyl)-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 11683177
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 125387938
3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 110849538
1-(5-bromo-3-methyl-1H-indol-2-yl)propan-2-one
CID 82667214
6-bromo-3-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 82249314
6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
CID 7199765
3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 84578399
6-chloro-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 113205264
3,5-dimethyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1H-indole-2-carboxamide
CID 71916340
N-(cyclohexylmethyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 43002218
2-(5-bromo-2-methyl-1H-indol-3-yl)-N-cycloheptylacetamide
CID 38702160

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide?
The IUPAC name of 5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide (CID 7693934) is 5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide is CC[NH+]1CCC[C@@H]1CNC(=O)c1[nH]c2ccc(Br)cc2c1C.
What is the InChIKey of 5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide?
The InChIKey is BMRNUFXPFUUGSX-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H22BrN3O/c1-3-21-8-4-5-13(21)10-19-17(22)16-11(2)14-9-12(18)6-7-15(14)20-16/h6-7,9,13,20H,3-5,8,10H2,1-2H3,(H,19,22)/p+1/t13-/m1/s1.
What are the key properties of 5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide?
5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide has a molecular weight of 365.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 7693934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).