[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate

C22H24N2O3 — CID 7493013

IUPAC[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H24N2O3/c1-4-14(2)16-9-5-8-12-20(16)24-21(25)15(3)27-22(26)18-13-23-19-11-7-6-10-17(18)19/h5-15,23H,4H2,1-3H3,(H,24,25)/t14-,15+/m1/s1
InChIKeySJMKEKGCXXBDAX-CABCVRRESA-N
MW364.45 g/mol
LogP4.87
Rot. Bonds6

About [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate

[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate (PubChem CID 7493013) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
PubChem CID7493013
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H24N2O3/c1-4-14(2)16-9-5-8-12-20(16)24-21(25)15(3)27-22(26)18-13-23-19-11-7-6-10-17(18)19/h5-15,23H,4H2,1-3H3,(H,24,25)/t14-,15+/m1/s1
InChIKeySJMKEKGCXXBDAX-CABCVRRESA-N
XLogP4.87
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate with MolForge

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Related Compounds

[(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
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 7493005
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606945
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526489
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765215
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 8606733
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7891463
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394962
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 7723232
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382412

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate (CID 7493013) is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The canonical SMILES for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The InChIKey is SJMKEKGCXXBDAX-CABCVRRESA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-14(2)16-9-5-8-12-20(16)24-21(25)15(3)27-22(26)18-13-23-19-11-7-6-10-17(18)19/h5-15,23H,4H2,1-3H3,(H,24,25)/t14-,15+/m1/s1.
What are the key properties of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 7493013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).