6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C18H17ClN2 — CID 4312383

IUPAC6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1
InChIInChI=1S/C18H17ClN2/c1-11-3-2-4-12(9-11)17-18-14(7-8-20-17)15-10-13(19)5-6-16(15)21-18/h2-6,9-10,17,20-21H,7-8H2,1H3
InChIKeyLFDABBDWOQSOAF-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.36
Rot. Bonds1

About 6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4312383) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4312383
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1
InChIInChI=1S/C18H17ClN2/c1-11-3-2-4-12(9-11)17-18-14(7-8-20-17)15-10-13(19)5-6-16(15)21-18/h2-6,9-10,17,20-21H,7-8H2,1H3
InChIKeyLFDABBDWOQSOAF-UHFFFAOYSA-N
XLogP4.36
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4312383) is 6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.
What is the InChIKey of 6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is LFDABBDWOQSOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-11-3-2-4-12(9-11)17-18-14(7-8-20-17)15-10-13(19)5-6-16(15)21-18/h2-6,9-10,17,20-21H,7-8H2,1H3.
What are the key properties of 6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 296.80 g/mol, XLogP of 4.36, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4312383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).