4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide

C16H17BrN2O2S — CID 129373695

IUPAC4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide
SMILESCN1CCc2cc([C@@H](O)CNC(=O)c3cc(Br)cs3)ccc21
InChIInChI=1S/C16H17BrN2O2S/c1-19-5-4-10-6-11(2-3-13(10)19)14(20)8-18-16(21)15-7-12(17)9-22-15/h2-3,6-7,9,14,20H,4-5,8H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyXBUVBASYGACQAN-AWEZNQCLSA-N
MW381.30 g/mol
LogP2.97
Rot. Bonds4

About 4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide

4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide (PubChem CID 129373695) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide
PubChem CID129373695
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide
SMILESCN1CCc2cc([C@@H](O)CNC(=O)c3cc(Br)cs3)ccc21
InChIInChI=1S/C16H17BrN2O2S/c1-19-5-4-10-6-11(2-3-13(10)19)14(20)8-18-16(21)15-7-12(17)9-22-15/h2-3,6-7,9,14,20H,4-5,8H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyXBUVBASYGACQAN-AWEZNQCLSA-N
XLogP2.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-methylpropanamide
CID 90582111
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 90582117
N-[(2S)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 129373617
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]furan-3-carboxamide
CID 90582320
4-cyano-N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]benzamide
CID 90582148
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 90582123
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-1-benzofuran-2-carboxamide
CID 90582177
4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
CID 97416919
N-[(2S)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 129373691
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 90582281
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,4-dimethoxybenzamide
CID 90582226
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-3-phenylpropanamide
CID 90582153

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide (CID 129373695) is 4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide is CN1CCc2cc([C@@H](O)CNC(=O)c3cc(Br)cs3)ccc21.
What is the InChIKey of 4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is XBUVBASYGACQAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-19-5-4-10-6-11(2-3-13(10)19)14(20)8-18-16(21)15-7-12(17)9-22-15/h2-3,6-7,9,14,20H,4-5,8H2,1H3,(H,18,21)/t14-/m0/s1.
What are the key properties of 4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide?
4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 381.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 129373695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).