[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate

C20H25ClN2O4 — CID 94829198

IUPAC[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate
SMILESCC(C)[C@H](OC(=O)c1c(Cl)c2ccccc2n1C)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C20H25ClN2O4/c1-12(2)18(19(24)22-11-13-7-6-10-26-13)27-20(25)17-16(21)14-8-4-5-9-15(14)23(17)3/h4-5,8-9,12-13,18H,6-7,10-11H2,1-3H3,(H,22,24)/t13-,18-/m0/s1
InChIKeyMLZVRVYFZZPXSW-UGSOOPFHSA-N
MW392.88 g/mol
LogP3.31
Rot. Bonds6

About [(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate

[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate (PubChem CID 94829198) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate
PubChem CID94829198
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate
SMILESCC(C)[C@H](OC(=O)c1c(Cl)c2ccccc2n1C)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C20H25ClN2O4/c1-12(2)18(19(24)22-11-13-7-6-10-26-13)27-20(25)17-16(21)14-8-4-5-9-15(14)23(17)3/h4-5,8-9,12-13,18H,6-7,10-11H2,1-3H3,(H,22,24)/t13-,18-/m0/s1
InChIKeyMLZVRVYFZZPXSW-UGSOOPFHSA-N
XLogP3.31
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-3-methyl-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate
CID 97311522
[(2S)-3-methyl-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 1470305
(2S)-2-(2,3-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42561363
2-(2,3-dichlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17249245
(2S)-2-(2-chlorophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 94027230
1-N,1-N,4-trimethyl-2-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]indole-1,2-dicarboxamide
CID 131659664
2-(3-chlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 2932985
2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 134040205
3-methyl-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)butanamide
CID 110316787
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 776917
2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3128939
[(2R)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl] thiophene-2-carboxylate
CID 1470109

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate (CID 94829198) is [(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate is CC(C)[C@H](OC(=O)c1c(Cl)c2ccccc2n1C)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
The InChIKey is MLZVRVYFZZPXSW-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-12(2)18(19(24)22-11-13-7-6-10-26-13)27-20(25)17-16(21)14-8-4-5-9-15(14)23(17)3/h4-5,8-9,12-13,18H,6-7,10-11H2,1-3H3,(H,22,24)/t13-,18-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate has a molecular weight of 392.88 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl] 3-chloro-1-methylindole-2-carboxylate is sourced from PubChem (CID 94829198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).