4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid

C20H15Cl2NO3 — CID 145316475

IUPAC4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)CCc1ccccc1
InChIInChI=1S/C20H15Cl2NO3/c21-13-10-16(22)18-15(19(20(25)26)23-17(18)11-13)9-8-14(24)7-6-12-4-2-1-3-5-12/h1-5,8-11,23H,6-7H2,(H,25,26)/b9-8+
InChIKeyLAYLHTRYYVKOST-CMDGGOBGSA-N
MW388.25 g/mol
LogP5.39
Rot. Bonds6

About 4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 145316475) has the molecular formula C20H15Cl2NO3 and a molecular weight of 388.25 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID145316475
Molecular FormulaC20H15Cl2NO3
Molecular Weight388.25 g/mol
Exact Mass387.04
IUPAC Name4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)CCc1ccccc1
InChIInChI=1S/C20H15Cl2NO3/c21-13-10-16(22)18-15(19(20(25)26)23-17(18)11-13)9-8-14(24)7-6-12-4-2-1-3-5-12/h1-5,8-11,23H,6-7H2,(H,25,26)/b9-8+
InChIKeyLAYLHTRYYVKOST-CMDGGOBGSA-N
XLogP5.39
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.25
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10691730
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638011
3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638003
sodium 3-[(Z)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23696923
4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 11732198
3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 72781687
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
4,6-dichloro-3-[(E)-(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
CID 10251260
3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 11351518
3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid
CID 72975648
4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 127043049

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid (CID 145316475) is 4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid is O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)CCc1ccccc1.
What is the InChIKey of 4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is LAYLHTRYYVKOST-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H15Cl2NO3/c21-13-10-16(22)18-15(19(20(25)26)23-17(18)11-13)9-8-14(24)7-6-12-4-2-1-3-5-12/h1-5,8-11,23H,6-7H2,(H,25,26)/b9-8+.
What are the key properties of 4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 388.25 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 145316475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).