[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate

C17H21N3O4 — CID 42926525

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate
SMILESCc1cc(C)c2cc(C(=O)OC(C(=O)NC(N)=O)C(C)C)[nH]c2c1
InChIInChI=1S/C17H21N3O4/c1-8(2)14(15(21)20-17(18)23)24-16(22)13-7-11-10(4)5-9(3)6-12(11)19-13/h5-8,14,19H,1-4H3,(H3,18,20,21,23)
InChIKeyRKHIHJIVSJKOJF-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.16
Rot. Bonds4

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate (PubChem CID 42926525) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate
PubChem CID42926525
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate
SMILESCc1cc(C)c2cc(C(=O)OC(C(=O)NC(N)=O)C(C)C)[nH]c2c1
InChIInChI=1S/C17H21N3O4/c1-8(2)14(15(21)20-17(18)23)24-16(22)13-7-11-10(4)5-9(3)6-12(11)19-13/h5-8,14,19H,1-4H3,(H3,18,20,21,23)
InChIKeyRKHIHJIVSJKOJF-UHFFFAOYSA-N
XLogP2.16
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 43036133
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 46795131
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730167
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 43036169
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxybenzoate
CID 7727195
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 46544929
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1H-indole-3-carboxylate
CID 8606926
4,6-dimethyl-N-[1-oxo-1-(propylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 46420954
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 46663573
(2-nitrophenyl)methyl 4,6-dimethyl-1H-indole-2-carboxylate
CID 46663566
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 55471213

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate (CID 42926525) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate is Cc1cc(C)c2cc(C(=O)OC(C(=O)NC(N)=O)C(C)C)[nH]c2c1.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate?
The InChIKey is RKHIHJIVSJKOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-8(2)14(15(21)20-17(18)23)24-16(22)13-7-11-10(4)5-9(3)6-12(11)19-13/h5-8,14,19H,1-4H3,(H3,18,20,21,23).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate is sourced from PubChem (CID 42926525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).