1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C19H19BrN2 — CID 3980895

IUPAC1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cc(C)c2[nH]c3c(c2c1)CCNC3c1cccc(Br)c1
InChIInChI=1S/C19H19BrN2/c1-11-8-12(2)17-16(9-11)15-6-7-21-18(19(15)22-17)13-4-3-5-14(20)10-13/h3-5,8-10,18,21-22H,6-7H2,1-2H3
InChIKeyXNRPKMOAFQJIBE-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.78
Rot. Bonds1

About 1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3980895) has the molecular formula C19H19BrN2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3980895
Molecular FormulaC19H19BrN2
Molecular Weight355.28 g/mol
Exact Mass354.07
IUPAC Name1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1cc(C)c2[nH]c3c(c2c1)CCNC3c1cccc(Br)c1
InChIInChI=1S/C19H19BrN2/c1-11-8-12(2)17-16(9-11)15-6-7-21-18(19(15)22-17)13-4-3-5-14(20)10-13/h3-5,8-10,18,21-22H,6-7H2,1-2H3
InChIKeyXNRPKMOAFQJIBE-UHFFFAOYSA-N
XLogP4.78
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.78
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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Related Compounds

1-(3-methoxyphenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4556741
6,8-dimethyl-1-pyridin-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3651174
1-(2,5-dichlorophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4280171
1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3933810
1-(3-bromo-5-methylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4618406
1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5194964
6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3924530
2-(3-bromophenyl)pyrrolidin-3-one
CID 83843081
1-(2,4-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5238233
1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235744
6-bromo-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4274649
1-(4-methoxy-3,5-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3505965

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3980895) is 1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1cc(C)c2[nH]c3c(c2c1)CCNC3c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is XNRPKMOAFQJIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2/c1-11-8-12(2)17-16(9-11)15-6-7-21-18(19(15)22-17)13-4-3-5-14(20)10-13/h3-5,8-10,18,21-22H,6-7H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 355.28 g/mol, XLogP of 4.78, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3980895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).