1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C18H16Cl2N2 — CID 4692079

IUPAC1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClCC1NCC(c2ccccc2Cl)c2c1[nH]c1ccccc21
InChIInChI=1S/C18H16Cl2N2/c19-9-16-18-17(12-6-2-4-8-15(12)22-18)13(10-21-16)11-5-1-3-7-14(11)20/h1-8,13,16,21-22H,9-10H2
InChIKeyKBLAGFGRWPUXJS-UHFFFAOYSA-N
MW331.25 g/mol
LogP4.84
Rot. Bonds2

About 1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4692079) has the molecular formula C18H16Cl2N2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4692079
Molecular FormulaC18H16Cl2N2
Molecular Weight331.25 g/mol
Exact Mass330.07
IUPAC Name1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClCC1NCC(c2ccccc2Cl)c2c1[nH]c1ccccc21
InChIInChI=1S/C18H16Cl2N2/c19-9-16-18-17(12-6-2-4-8-15(12)22-18)13(10-21-16)11-5-1-3-7-14(11)20/h1-8,13,16,21-22H,9-10H2
InChIKeyKBLAGFGRWPUXJS-UHFFFAOYSA-N
XLogP4.84
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4692079) is 1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is ClCC1NCC(c2ccccc2Cl)c2c1[nH]c1ccccc21.
What is the InChIKey of 1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is KBLAGFGRWPUXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2/c19-9-16-18-17(12-6-2-4-8-15(12)22-18)13(10-21-16)11-5-1-3-7-14(11)20/h1-8,13,16,21-22H,9-10H2.
What are the key properties of 1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 331.25 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4692079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).