3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate

C16H19N2O3- — CID 5184994

IUPAC3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate
SMILESCC(C)CCNC(=O)Cc1c(C(=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-10(2)7-8-17-14(19)9-12-11-5-3-4-6-13(11)18-15(12)16(20)21/h3-6,10,18H,7-9H2,1-2H3,(H,17,19)(H,20,21)/p-1
InChIKeyJJPJVLNJBSEMTQ-UHFFFAOYSA-M
MW287.34 g/mol
LogP1.24
Rot. Bonds6

About 3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate

3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate (PubChem CID 5184994) has the molecular formula C16H19N2O3- and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate
PubChem CID5184994
Molecular FormulaC16H19N2O3-
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate
SMILESCC(C)CCNC(=O)Cc1c(C(=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-10(2)7-8-17-14(19)9-12-11-5-3-4-6-13(11)18-15(12)16(20)21/h3-6,10,18H,7-9H2,1-2H3,(H,17,19)(H,20,21)/p-1
InChIKeyJJPJVLNJBSEMTQ-UHFFFAOYSA-M
XLogP1.24
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.24
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

3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 3395599
3-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid
CID 22423402
3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate
CID 6936228
3-[2-(2-ethoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 4648261
N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 110702557
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3-methylbutyl)acetamide
CID 4064970
[2-(3-methylbutylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573495
3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 4646642
2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
CID 54857086
N-(2-aminopropyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 110833859

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate?
The IUPAC name of 3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate (CID 5184994) is 3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for 3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate?
The canonical SMILES for 3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate is CC(C)CCNC(=O)Cc1c(C(=O)[O-])[nH]c2ccccc12.
What is the InChIKey of 3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate?
The InChIKey is JJPJVLNJBSEMTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)7-8-17-14(19)9-12-11-5-3-4-6-13(11)18-15(12)16(20)21/h3-6,10,18H,7-9H2,1-2H3,(H,17,19)(H,20,21)/p-1.
What are the key properties of 3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate?
3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 5184994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).