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

C20H21BrN2O2 — CID 10811035

IUPAC6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(CC2NCCc3c2[nH]c2ccc(Br)cc32)cc1OC
InChIInChI=1S/C20H21BrN2O2/c1-24-18-6-3-12(10-19(18)25-2)9-17-20-14(7-8-22-17)15-11-13(21)4-5-16(15)23-20/h3-6,10-11,17,22-23H,7-9H2,1-2H3
InChIKeyDZVSHDCFTWCEAC-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.38
Rot. Bonds4

About 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 10811035) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID10811035
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(CC2NCCc3c2[nH]c2ccc(Br)cc32)cc1OC
InChIInChI=1S/C20H21BrN2O2/c1-24-18-6-3-12(10-19(18)25-2)9-17-20-14(7-8-22-17)15-11-13(21)4-5-16(15)23-20/h3-6,10-11,17,22-23H,7-9H2,1-2H3
InChIKeyDZVSHDCFTWCEAC-UHFFFAOYSA-N
XLogP4.38
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 10811035) is 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc(CC2NCCc3c2[nH]c2ccc(Br)cc32)cc1OC.
What is the InChIKey of 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is DZVSHDCFTWCEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-24-18-6-3-12(10-19(18)25-2)9-17-20-14(7-8-22-17)15-11-13(21)4-5-16(15)23-20/h3-6,10-11,17,22-23H,7-9H2,1-2H3.
What are the key properties of 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 401.30 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 10811035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).