(5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate

C20H17ClN2O2 — CID 156907342

IUPAC(5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate
SMILESC=CCc1cn(CC=C)c2cccc(C(=O)Oc3cncc(Cl)c3)c12
InChIInChI=1S/C20H17ClN2O2/c1-3-6-14-13-23(9-4-2)18-8-5-7-17(19(14)18)20(24)25-16-10-15(21)11-22-12-16/h3-5,7-8,10-13H,1-2,6,9H2
InChIKeyKZAVRKCUYNPFSL-UHFFFAOYSA-N
MW352.82 g/mol
LogP4.82
Rot. Bonds6

About (5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate

(5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate (PubChem CID 156907342) has the molecular formula C20H17ClN2O2 and a molecular weight of 352.82 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate
PubChem CID156907342
Molecular FormulaC20H17ClN2O2
Molecular Weight352.82 g/mol
Exact Mass352.10
IUPAC Name(5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate
SMILESC=CCc1cn(CC=C)c2cccc(C(=O)Oc3cncc(Cl)c3)c12
InChIInChI=1S/C20H17ClN2O2/c1-3-6-14-13-23(9-4-2)18-8-5-7-17(19(14)18)20(24)25-16-10-15(21)11-22-12-16/h3-5,7-8,10-13H,1-2,6,9H2
InChIKeyKZAVRKCUYNPFSL-UHFFFAOYSA-N
XLogP4.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Pentyl-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71604304
pyridin-3-yl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetate
CID 10574865
5-chloropyridin-3-yl 1H-indole-4-carboxylate
CID 25110701
5-chloropyridin-3-yl 1-acetyl-1H-indole-5-carboxylate
CID 44580736
5-Chloropyridin-3-yl 1-[(4-methylphenyl)sulfonyl]-1h-indole-5-carboxylate
CID 44580737
(5-chloro-3-pyridinyl) 2,3-dihydro-1H-indole-4-carboxylate
CID 156600307
SARS-CoV-2-IN-6
CID 156907341
Indole chloropyridinyl-ester derived, 7f
CID 156907343
Indole chloropyridinyl-ester derived, 7h
CID 156907345
5-chloropyridin-3-yl 1H-indole-2-carboxylate
CID 16204322
acs.jmedchem.1c00409_ST.430
CID 155925842
Indole chloropyridinyl-ester derived, 7i
CID 156907346

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate?
The IUPAC name of (5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate (CID 156907342) is (5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate.
What is the SMILES notation for (5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate?
The canonical SMILES for (5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate is C=CCc1cn(CC=C)c2cccc(C(=O)Oc3cncc(Cl)c3)c12.
What is the InChIKey of (5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate?
The InChIKey is KZAVRKCUYNPFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2/c1-3-6-14-13-23(9-4-2)18-8-5-7-17(19(14)18)20(24)25-16-10-15(21)11-22-12-16/h3-5,7-8,10-13H,1-2,6,9H2.
What are the key properties of (5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate?
(5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate has a molecular weight of 352.82 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl) 1,3-bis(prop-2-enyl)indole-4-carboxylate is sourced from PubChem (CID 156907342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).