4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid

C17H9Cl2N3O2 — CID 11739826

IUPAC4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid
SMILESN#C/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccn1
InChIInChI=1S/C17H9Cl2N3O2/c18-10-6-12(19)15-11(16(17(23)24)22-14(15)7-10)5-9(8-20)13-3-1-2-4-21-13/h1-7,22H,(H,23,24)/b9-5-
InChIKeyYFJKZXCMXIMZJL-UITAMQMPSA-N
MW358.18 g/mol
LogP4.63
Rot. Bonds3

About 4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid (PubChem CID 11739826) has the molecular formula C17H9Cl2N3O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid
PubChem CID11739826
Molecular FormulaC17H9Cl2N3O2
Molecular Weight358.18 g/mol
Exact Mass357.01
IUPAC Name4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid
SMILESN#C/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccn1
InChIInChI=1S/C17H9Cl2N3O2/c18-10-6-12(19)15-11(16(17(23)24)22-14(15)7-10)5-9(8-20)13-3-1-2-4-21-13/h1-7,22H,(H,23,24)/b9-5-
InChIKeyYFJKZXCMXIMZJL-UITAMQMPSA-N
XLogP4.63
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dichlorophenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 3664547
3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 72781687
[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate
CID 2826008
4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid
CID 145316475
2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 3473649
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10691730
4,6-dichloro-2-pyridin-2-yl-1H-indole-3-carbaldehyde
CID 4637543
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 4056061
(E)-3-hydroxy-2-pyridin-2-ylprop-2-enenitrile
CID 136664514
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 47005650
4,6-dichloro-3-[(E)-(2-oxo-1-phenylpiperidin-3-ylidene)methyl]-1H-indole-2-carboxylic acid
CID 10251260
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid (CID 11739826) is 4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid is N#C/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccn1.
What is the InChIKey of 4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid?
The InChIKey is YFJKZXCMXIMZJL-UITAMQMPSA-N. The full InChI is InChI=1S/C17H9Cl2N3O2/c18-10-6-12(19)15-11(16(17(23)24)22-14(15)7-10)5-9(8-20)13-3-1-2-4-21-13/h1-7,22H,(H,23,24)/b9-5-.
What are the key properties of 4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid has a molecular weight of 358.18 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(E)-2-cyano-2-pyridin-2-ylethenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 11739826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).