(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid

C12H7ClN2O2 — CID 19772755

IUPAC(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1c[nH]c2ccc(Cl)cc12)C(=O)O
InChIInChI=1S/C12H7ClN2O2/c13-9-1-2-11-10(4-9)8(6-15-11)3-7(5-14)12(16)17/h1-4,6,15H,(H,16,17)/b7-3+
InChIKeyCBWQHJYSWCDDSI-XVNBXDOJSA-N
MW246.65 g/mol
LogP2.81
Rot. Bonds2

About (E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid

(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid (PubChem CID 19772755) has the molecular formula C12H7ClN2O2 and a molecular weight of 246.65 g/mol. Its IUPAC name is (E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
PubChem CID19772755
Molecular FormulaC12H7ClN2O2
Molecular Weight246.65 g/mol
Exact Mass246.02
IUPAC Name(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1c[nH]c2ccc(Cl)cc12)C(=O)O
InChIInChI=1S/C12H7ClN2O2/c13-9-1-2-11-10(4-9)8(6-15-11)3-7(5-14)12(16)17/h1-4,6,15H,(H,16,17)/b7-3+
InChIKeyCBWQHJYSWCDDSI-XVNBXDOJSA-N
XLogP2.81
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 163897321
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 951959
3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enamide
CID 3150781
3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68944420
(E)-3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 25052503
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 760976
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 20834810
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
(E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid
CID 67417367
(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(6-fluoro-1H-indol-3-yl)prop-2-enenitrile
CID 118715226
2-cyano-3-(1H-indol-3-yl)-N-phenylprop-2-enamide
CID 959247

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid (CID 19772755) is (E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid is N#C/C(=C\c1c[nH]c2ccc(Cl)cc12)C(=O)O.
What is the InChIKey of (E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid?
The InChIKey is CBWQHJYSWCDDSI-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H7ClN2O2/c13-9-1-2-11-10(4-9)8(6-15-11)3-7(5-14)12(16)17/h1-4,6,15H,(H,16,17)/b7-3+.
What are the key properties of (E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid?
(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid has a molecular weight of 246.65 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 19772755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).