[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate

C19H17BrN2O3 — CID 9382412

IUPAC[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2c[nH]c3ccccc23)c(Br)c1
InChIInChI=1S/C19H17BrN2O3/c1-11-7-8-17(15(20)9-11)22-18(23)12(2)25-19(24)14-10-21-16-6-4-3-5-13(14)16/h3-10,12,21H,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyLSAPZZYHFNEGIU-GFCCVEGCSA-N
MW401.26 g/mol
LogP4.42
Rot. Bonds4

About [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate

[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate (PubChem CID 9382412) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
PubChem CID9382412
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2c[nH]c3ccccc23)c(Br)c1
InChIInChI=1S/C19H17BrN2O3/c1-11-7-8-17(15(20)9-11)22-18(23)12(2)25-19(24)14-10-21-16-6-4-3-5-13(14)16/h3-10,12,21H,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyLSAPZZYHFNEGIU-GFCCVEGCSA-N
XLogP4.42
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 7493005
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 8606733
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 7492966
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 46629744
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382415
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7493013
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7492929
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 9382359
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7493007
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 8606015
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1H-indole-3-carboxylate
CID 8607519

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The IUPAC name of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate (CID 9382412) is [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2c[nH]c3ccccc23)c(Br)c1.
What is the InChIKey of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The InChIKey is LSAPZZYHFNEGIU-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-11-7-8-17(15(20)9-11)22-18(23)12(2)25-19(24)14-10-21-16-6-4-3-5-13(14)16/h3-10,12,21H,1-2H3,(H,22,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate has a molecular weight of 401.26 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 9382412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).