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

C17H14BrIN2 — CID 3924530

IUPAC6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(I)c1
InChIInChI=1S/C17H14BrIN2/c18-11-4-5-15-14(9-11)13-6-7-20-16(17(13)21-15)10-2-1-3-12(19)8-10/h1-5,8-9,16,20-21H,6-7H2
InChIKeyNDSDQSYEMFYWHW-UHFFFAOYSA-N
MW453.12 g/mol
LogP4.77
Rot. Bonds1

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

6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3924530) has the molecular formula C17H14BrIN2 and a molecular weight of 453.12 g/mol. Its IUPAC name is 6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3924530
Molecular FormulaC17H14BrIN2
Molecular Weight453.12 g/mol
Exact Mass451.94
IUPAC Name6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(I)c1
InChIInChI=1S/C17H14BrIN2/c18-11-4-5-15-14(9-11)13-6-7-20-16(17(13)21-15)10-2-1-3-12(19)8-10/h1-5,8-9,16,20-21H,6-7H2
InChIKeyNDSDQSYEMFYWHW-UHFFFAOYSA-N
XLogP4.77
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.12
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3933810
6-bromo-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4274649
6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678632
6-bromo-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5037312
6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 15341883
6-bromo-1-(5-ethylthiophen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5218083
2-(6-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-4-methylphenol
CID 143312751
1-(3-bromo-5-methylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4618406
6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677590
6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 53305955
1-(3-bromophenyl)-6,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3980895
1-(3-bromo-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5194964

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3924530) is 6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Brc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(I)c1.
What is the InChIKey of 6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is NDSDQSYEMFYWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrIN2/c18-11-4-5-15-14(9-11)13-6-7-20-16(17(13)21-15)10-2-1-3-12(19)8-10/h1-5,8-9,16,20-21H,6-7H2.
What are the key properties of 6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 453.12 g/mol, XLogP of 4.77, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3924530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).