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

C18H16Cl2N2 — CID 10711551

IUPAC1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1Cl
InChIInChI=1S/C18H16Cl2N2/c19-14-6-5-11(9-15(14)20)10-17-18-13(7-8-21-17)12-3-1-2-4-16(12)22-18/h1-6,9,17,21-22H,7-8,10H2
InChIKeyDVJWZFAPILAIAT-UHFFFAOYSA-N
MW331.25 g/mol
LogP4.90
Rot. Bonds2

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

1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 10711551) has the molecular formula C18H16Cl2N2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID10711551
Molecular FormulaC18H16Cl2N2
Molecular Weight331.25 g/mol
Exact Mass330.07
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1Cl
InChIInChI=1S/C18H16Cl2N2/c19-14-6-5-11(9-15(14)20)10-17-18-13(7-8-21-17)12-3-1-2-4-16(12)22-18/h1-6,9,17,21-22H,7-8,10H2
InChIKeyDVJWZFAPILAIAT-UHFFFAOYSA-N
XLogP4.90
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 ≤ 54.90
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 1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 10711551) is 1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Clc1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1Cl.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is DVJWZFAPILAIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2/c19-14-6-5-11(9-15(14)20)10-17-18-13(7-8-21-17)12-3-1-2-4-16(12)22-18/h1-6,9,17,21-22H,7-8,10H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 331.25 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 10711551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).