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

C21H22ClN3 — CID 59454954

IUPAC8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC=C(Cn1c2c(c3cc(Cl)ccc31)CN(C)C(C)C2)c1ccncc1
InChIInChI=1S/C21H22ClN3/c1-14(16-6-8-23-9-7-16)12-25-20-5-4-17(22)11-18(20)19-13-24(3)15(2)10-21(19)25/h4-9,11,15H,1,10,12-13H2,2-3H3
InChIKeyLOWRYNLIVNGCEU-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.78
Rot. Bonds3

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

8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 59454954) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID59454954
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC=C(Cn1c2c(c3cc(Cl)ccc31)CN(C)C(C)C2)c1ccncc1
InChIInChI=1S/C21H22ClN3/c1-14(16-6-8-23-9-7-16)12-25-20-5-4-17(22)11-18(20)19-13-24(3)15(2)10-21(19)25/h4-9,11,15H,1,10,12-13H2,2-3H3
InChIKeyLOWRYNLIVNGCEU-UHFFFAOYSA-N
XLogP4.78
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 59454954) is 8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is C=C(Cn1c2c(c3cc(Cl)ccc31)CN(C)C(C)C2)c1ccncc1.
What is the InChIKey of 8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is LOWRYNLIVNGCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c1-14(16-6-8-23-9-7-16)12-25-20-5-4-17(22)11-18(20)19-13-24(3)15(2)10-21(19)25/h4-9,11,15H,1,10,12-13H2,2-3H3.
What are the key properties of 8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 351.88 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3-dimethyl-5-(2-pyridin-4-ylprop-2-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 59454954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).