[(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate

C14H14ClNO3 — CID 94099823

IUPAC[(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate
SMILESCC(=O)[C@@H](C)OC(=O)c1c(Cl)c2ccccc2n1C
InChIInChI=1S/C14H14ClNO3/c1-8(17)9(2)19-14(18)13-12(15)10-6-4-5-7-11(10)16(13)3/h4-7,9H,1-3H3/t9-/m1/s1
InChIKeyKKTHUOYPGCVABV-SECBINFHSA-N
MW279.72 g/mol
LogP2.97
Rot. Bonds3

About [(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate

[(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate (PubChem CID 94099823) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is [(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate
PubChem CID94099823
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name[(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate
SMILESCC(=O)[C@@H](C)OC(=O)c1c(Cl)c2ccccc2n1C
InChIInChI=1S/C14H14ClNO3/c1-8(17)9(2)19-14(18)13-12(15)10-6-4-5-7-11(10)16(13)3/h4-7,9H,1-3H3/t9-/m1/s1
InChIKeyKKTHUOYPGCVABV-SECBINFHSA-N
XLogP2.97
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate
CID 94099875
3-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide
CID 15290318
3-chloro-N-(2-hydroxypropyl)-1-methylindole-2-carboxamide
CID 110900786
3-chloro-N-[1-(2-methoxyphenyl)ethyl]-N,1-dimethylindole-2-carboxamide
CID 55912370
[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate
CID 94829198
[(2R)-3-methyl-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate
CID 97311522
3-chloro-N-(4-hydroxy-2-methylpentyl)-1-methylindole-2-carboxamide
CID 111447034
3-chloro-N'-(4-chlorobenzoyl)-1-methylindole-2-carbohydrazide
CID 55666003
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-bromo-1-methylindole-2-carboxylate
CID 94100173
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
1,3-dimethyl-N-propan-2-ylindole-2-carboxamide
CID 113204328
(3-chloro-1-methylindol-2-yl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 94200604

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
The IUPAC name of [(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate (CID 94099823) is [(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate.
What is the SMILES notation for [(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
The canonical SMILES for [(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate is CC(=O)[C@@H](C)OC(=O)c1c(Cl)c2ccccc2n1C.
What is the InChIKey of [(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
The InChIKey is KKTHUOYPGCVABV-SECBINFHSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8(17)9(2)19-14(18)13-12(15)10-6-4-5-7-11(10)16(13)3/h4-7,9H,1-3H3/t9-/m1/s1.
What are the key properties of [(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
[(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate has a molecular weight of 279.72 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-oxobutan-2-yl] 3-chloro-1-methylindole-2-carboxylate is sourced from PubChem (CID 94099823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).