4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid

C15H16BrNO2 — CID 77102177

IUPAC4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCn1c(C)c(Br)c2ccccc21)C(=O)O
InChIInChI=1S/C15H16BrNO2/c1-3-11(15(18)19)8-9-17-10(2)14(16)12-6-4-5-7-13(12)17/h4-8H,3,9H2,1-2H3,(H,18,19)
InChIKeyLJNRZORSMWYWJP-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.13
Rot. Bonds4

About 4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid

4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid (PubChem CID 77102177) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid
PubChem CID77102177
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCn1c(C)c(Br)c2ccccc21)C(=O)O
InChIInChI=1S/C15H16BrNO2/c1-3-11(15(18)19)8-9-17-10(2)14(16)12-6-4-5-7-13(12)17/h4-8H,3,9H2,1-2H3,(H,18,19)
InChIKeyLJNRZORSMWYWJP-UHFFFAOYSA-N
XLogP4.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-(3-ethyl-2-oxobenzimidazol-1-yl)but-2-enoic acid
CID 77102171
2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid
CID 77101730
3-(3-bromo-2-methylindol-1-yl)propanal
CID 63038889
4-(3-bromo-2-methylindol-1-yl)-N-ethylbutan-1-amine
CID 62828884
1-(3-bromo-2-methylindol-1-yl)-3-methoxypropan-2-one
CID 107507755
2-(3-bromo-2-methylindol-1-yl)-1-(2-chlorophenyl)ethanone
CID 63568306
2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid
CID 119225645
2-(3-bromo-2-methylindol-1-yl)ethanamine
CID 62830447
2-(3-bromo-2-methylindol-1-yl)-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 78901896
1-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]-3-methylurea
CID 47383615
5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid
CID 62829407
N-(2-amino-2-oxoethyl)-2-(3-bromo-2-methylindol-1-yl)-N-methylacetamide
CID 47414841

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid (CID 77102177) is 4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid is CCC(=CCn1c(C)c(Br)c2ccccc21)C(=O)O.
What is the InChIKey of 4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid?
The InChIKey is LJNRZORSMWYWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-3-11(15(18)19)8-9-17-10(2)14(16)12-6-4-5-7-13(12)17/h4-8H,3,9H2,1-2H3,(H,18,19).
What are the key properties of 4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid?
4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid has a molecular weight of 322.20 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77102177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).