methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate

C18H24N2O3 — CID 42910188

IUPACmethyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C18H24N2O3/c1-10(2)8-16(18(22)23-5)20-17(21)13-6-7-15-14(9-13)11(3)12(4)19-15/h6-7,9-10,16,19H,8H2,1-5H3,(H,20,21)
InChIKeyCTADVXLQYCELCQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.10
Rot. Bonds5

About methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate

methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate (PubChem CID 42910188) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate
PubChem CID42910188
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Namemethyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C18H24N2O3/c1-10(2)8-16(18(22)23-5)20-17(21)13-6-7-15-14(9-13)11(3)12(4)19-15/h6-7,9-10,16,19H,8H2,1-5H3,(H,20,21)
InChIKeyCTADVXLQYCELCQ-UHFFFAOYSA-N
XLogP3.10
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-N-(3-methylpentan-2-yl)-1H-indole-5-carboxamide
CID 61409406
2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid
CID 43097887
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
methyl 4-methyl-2-[(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)amino]pentanoate
CID 18284651
N-(3-ethylpentan-2-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 63836824
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid
CID 43109582
methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
CID 2532850
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate
CID 4825679
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate (CID 42910188) is methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccc2[nH]c(C)c(C)c2c1.
What is the InChIKey of methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate?
The InChIKey is CTADVXLQYCELCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-10(2)8-16(18(22)23-5)20-17(21)13-6-7-15-14(9-13)11(3)12(4)19-15/h6-7,9-10,16,19H,8H2,1-5H3,(H,20,21).
What are the key properties of methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate?
methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate has a molecular weight of 316.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 42910188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).