7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine

C20H22ClN — CID 70630590

IUPAC7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine
SMILESCc1ccccc1C1c2cc(Cl)ccc2C2C1CCCN2C
InChIInChI=1S/C20H22ClN/c1-13-6-3-4-7-15(13)19-17-8-5-11-22(2)20(17)16-10-9-14(21)12-18(16)19/h3-4,6-7,9-10,12,17,19-20H,5,8,11H2,1-2H3
InChIKeyYMDCNUAAMRLJDK-UHFFFAOYSA-N
MW311.86 g/mol
LogP5.18
Rot. Bonds1

About 7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine

7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine (PubChem CID 70630590) has the molecular formula C20H22ClN and a molecular weight of 311.86 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine.

Molecular Properties

Compound Name7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine
PubChem CID70630590
Molecular FormulaC20H22ClN
Molecular Weight311.86 g/mol
Exact Mass311.14
IUPAC Name7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine
SMILESCc1ccccc1C1c2cc(Cl)ccc2C2C1CCCN2C
InChIInChI=1S/C20H22ClN/c1-13-6-3-4-7-15(13)19-17-8-5-11-22(2)20(17)16-10-9-14(21)12-18(16)19/h3-4,6-7,9-10,12,17,19-20H,5,8,11H2,1-2H3
InChIKeyYMDCNUAAMRLJDK-UHFFFAOYSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.86
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine?
The IUPAC name of 7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine (CID 70630590) is 7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine.
What is the SMILES notation for 7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine?
The canonical SMILES for 7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine is Cc1ccccc1C1c2cc(Cl)ccc2C2C1CCCN2C.
What is the InChIKey of 7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine?
The InChIKey is YMDCNUAAMRLJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN/c1-13-6-3-4-7-15(13)19-17-8-5-11-22(2)20(17)16-10-9-14(21)12-18(16)19/h3-4,6-7,9-10,12,17,19-20H,5,8,11H2,1-2H3.
What are the key properties of 7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine?
7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine has a molecular weight of 311.86 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-(2-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine is sourced from PubChem (CID 70630590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).