4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid

C16H21N3O4 — CID 122092019

IUPAC4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid
SMILESCN1C(=O)Cc2cc(NC(=O)NC(C)(C)CCC(=O)O)ccc21
InChIInChI=1S/C16H21N3O4/c1-16(2,7-6-14(21)22)18-15(23)17-11-4-5-12-10(8-11)9-13(20)19(12)3/h4-5,8H,6-7,9H2,1-3H3,(H,21,22)(H2,17,18,23)
InChIKeyXCTZPQPPBQMGLG-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.97
Rot. Bonds5

About 4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid

4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid (PubChem CID 122092019) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid
PubChem CID122092019
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid
SMILESCN1C(=O)Cc2cc(NC(=O)NC(C)(C)CCC(=O)O)ccc21
InChIInChI=1S/C16H21N3O4/c1-16(2,7-6-14(21)22)18-15(23)17-11-4-5-12-10(8-11)9-13(20)19(12)3/h4-5,8H,6-7,9H2,1-3H3,(H,21,22)(H2,17,18,23)
InChIKeyXCTZPQPPBQMGLG-UHFFFAOYSA-N
XLogP1.97
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
CID 82496248
4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
1-(1-methyl-2-oxo-3H-indol-5-yl)-3-(4-methylphenyl)urea
CID 30375662
5-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pentanoic acid
CID 115218869
4-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122075180
4-methyl-4-[(1-methyl-2-oxoquinolin-7-yl)carbamoylamino]pentanoic acid
CID 122091763
N-(1-methyl-2-oxo-3H-indol-5-yl)carbamoyl bromide
CID 115193255
N-(1-methyl-2-oxo-3H-indol-5-yl)carbamoyl chloride
CID 115194357
4-methyl-4-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]pentanoic acid
CID 122093137
4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid
CID 122086252
methyl N-(1-methyl-2-oxo-3H-indol-5-yl)carbamate
CID 40805084
5-(hydroxymethylamino)-1-methyl-3H-indol-2-one
CID 115228674

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid (CID 122092019) is 4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid is CN1C(=O)Cc2cc(NC(=O)NC(C)(C)CCC(=O)O)ccc21.
What is the InChIKey of 4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid?
The InChIKey is XCTZPQPPBQMGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2,7-6-14(21)22)18-15(23)17-11-4-5-12-10(8-11)9-13(20)19(12)3/h4-5,8H,6-7,9H2,1-3H3,(H,21,22)(H2,17,18,23).
What are the key properties of 4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid?
4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 122092019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).