8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C22H22ClN3 — CID 67309981

IUPAC8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC=CCN1CCc2c(c3cc(Cl)ccc3n2C=C(C)c2ccncc2)C1
InChIInChI=1S/C22H22ClN3/c1-3-11-25-12-8-22-20(15-25)19-13-18(23)4-5-21(19)26(22)14-16(2)17-6-9-24-10-7-17/h3-7,9-10,13-14H,1,8,11-12,15H2,2H3
InChIKeyYYOTUPOHCLMHND-UHFFFAOYSA-N
MW363.89 g/mol
LogP5.25
Rot. Bonds4

About 8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 67309981) has the molecular formula C22H22ClN3 and a molecular weight of 363.89 g/mol. Its IUPAC name is 8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID67309981
Molecular FormulaC22H22ClN3
Molecular Weight363.89 g/mol
Exact Mass363.15
IUPAC Name8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC=CCN1CCc2c(c3cc(Cl)ccc3n2C=C(C)c2ccncc2)C1
InChIInChI=1S/C22H22ClN3/c1-3-11-25-12-8-22-20(15-25)19-13-18(23)4-5-21(19)26(22)14-16(2)17-6-9-24-10-7-17/h3-7,9-10,13-14H,1,8,11-12,15H2,2H3
InChIKeyYYOTUPOHCLMHND-UHFFFAOYSA-N
XLogP5.25
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 67309981) is 8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is C=CCN1CCc2c(c3cc(Cl)ccc3n2C=C(C)c2ccncc2)C1.
What is the InChIKey of 8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is YYOTUPOHCLMHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3/c1-3-11-25-12-8-22-20(15-25)19-13-18(23)4-5-21(19)26(22)14-16(2)17-6-9-24-10-7-17/h3-7,9-10,13-14H,1,8,11-12,15H2,2H3.
What are the key properties of 8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 363.89 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-prop-2-enyl-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 67309981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).