2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C18H17ClN2 — CID 766064

IUPAC2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1
InChIInChI=1S/C18H17ClN2/c19-14-5-3-4-13(10-14)11-21-9-8-16-15-6-1-2-7-17(15)20-18(16)12-21/h1-7,10,20H,8-9,11-12H2
InChIKeyYCTIQUBQKOXQHI-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.38
Rot. Bonds2

About 2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 766064) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID766064
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1
InChIInChI=1S/C18H17ClN2/c19-14-5-3-4-13(10-14)11-21-9-8-16-15-6-1-2-7-17(15)20-18(16)12-21/h1-7,10,20H,8-9,11-12H2
InChIKeyYCTIQUBQKOXQHI-UHFFFAOYSA-N
XLogP4.38
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.38
H-Bond Donors ≤ 51
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 2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 766064) is 2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Clc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is YCTIQUBQKOXQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c19-14-5-3-4-13(10-14)11-21-9-8-16-15-6-1-2-7-17(15)20-18(16)12-21/h1-7,10,20H,8-9,11-12H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 296.80 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 766064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).