N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C22H26N2O4 — CID 2125179

IUPACN-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCc3ccccc32)C(C)C)c1
InChIInChI=1S/C22H26N2O4/c1-14(2)20(22(26)24-10-9-15-7-5-6-8-19(15)24)23-21(25)16-11-17(27-3)13-18(12-16)28-4/h5-8,11-14,20H,9-10H2,1-4H3,(H,23,25)/t20-/m0/s1
InChIKeyIDNPRNLFHRSIHN-FQEVSTJZSA-N
MW382.46 g/mol
LogP3.05
Rot. Bonds6

About N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 2125179) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID2125179
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCc3ccccc32)C(C)C)c1
InChIInChI=1S/C22H26N2O4/c1-14(2)20(22(26)24-10-9-15-7-5-6-8-19(15)24)23-21(25)16-11-17(27-3)13-18(12-16)28-4/h5-8,11-14,20H,9-10H2,1-4H3,(H,23,25)/t20-/m0/s1
InChIKeyIDNPRNLFHRSIHN-FQEVSTJZSA-N
XLogP3.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 16523585
1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea
CID 92881391
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 110348935
phenyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110348968
2,3-dihydroindol-1-yl-(3,5-dimethoxyphenyl)methanone
CID 687165
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 29405685
methyl 1-[3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]-2,3-dihydroindole-5-carboxylate
CID 42896690
methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate
CID 55514242
1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 92881400
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51491058
1-(5-chloro-2-methoxyphenyl)-3-[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 46383367
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(4-methylphenoxy)acetamide
CID 110348963

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 2125179) is N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCc3ccccc32)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is IDNPRNLFHRSIHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(2)20(22(26)24-10-9-15-7-5-6-8-19(15)24)23-21(25)16-11-17(27-3)13-18(12-16)28-4/h5-8,11-14,20H,9-10H2,1-4H3,(H,23,25)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 382.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2125179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).