3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid

C25H17ClN2O2 — CID 122515929

IUPAC3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1c(Cc2ccccc2)[nH]c2cc(Cl)ccc12)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H17ClN2O2/c26-20-9-10-21-22(13-19(15-27)17-7-4-8-18(12-17)25(29)30)23(28-24(21)14-20)11-16-5-2-1-3-6-16/h1-10,12-14,28H,11H2,(H,29,30)/b19-13+
InChIKeyNPRNUZXMUWUIFA-CPNJWEJPSA-N
MW412.88 g/mol
LogP6.17
Rot. Bonds5

About 3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid

3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid (PubChem CID 122515929) has the molecular formula C25H17ClN2O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid
PubChem CID122515929
Molecular FormulaC25H17ClN2O2
Molecular Weight412.88 g/mol
Exact Mass412.10
IUPAC Name3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1c(Cc2ccccc2)[nH]c2cc(Cl)ccc12)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H17ClN2O2/c26-20-9-10-21-22(13-19(15-27)17-7-4-8-18(12-17)25(29)30)23(28-24(21)14-20)11-16-5-2-1-3-6-16/h1-10,12-14,28H,11H2,(H,29,30)/b19-13+
InChIKeyNPRNUZXMUWUIFA-CPNJWEJPSA-N
XLogP6.17
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-tert-butyl-6-chloro-1H-indol-3-yl)methyl]benzoic acid
CID 69096840
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]benzoic acid
CID 91936956
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
CID 39113964
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
benzoic acid;3-chlorobenzoic acid
CID 162034638
4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126079621
4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 3555032
4-[5-[(E)-2-(6-chloro-1H-benzimidazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid
CID 154730831
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid?
The IUPAC name of 3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid (CID 122515929) is 3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid?
The canonical SMILES for 3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid is N#C/C(=C\c1c(Cc2ccccc2)[nH]c2cc(Cl)ccc12)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid?
The InChIKey is NPRNUZXMUWUIFA-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H17ClN2O2/c26-20-9-10-21-22(13-19(15-27)17-7-4-8-18(12-17)25(29)30)23(28-24(21)14-20)11-16-5-2-1-3-6-16/h1-10,12-14,28H,11H2,(H,29,30)/b19-13+.
What are the key properties of 3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid?
3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid has a molecular weight of 412.88 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(2-benzyl-6-chloro-1H-indol-3-yl)-1-cyanoethenyl]benzoic acid is sourced from PubChem (CID 122515929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).