(1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

C12H11BrCl2N2 — CID 163227259

IUPAC(1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
SMILESC[C@H]1NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c21
InChIInChI=1S/C12H11BrCl2N2/c1-5-9-8(2-3-16-5)17-12-10(9)6(13)4-7(14)11(12)15/h4-5,16-17H,2-3H2,1H3/t5-/m1/s1
InChIKeyYGEAUKKDMBZOJV-RXMQYKEDSA-N
MW334.04 g/mol
LogP4.44
Rot. Bonds

About (1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

(1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 163227259) has the molecular formula C12H11BrCl2N2 and a molecular weight of 334.04 g/mol. Its IUPAC name is (1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID163227259
Molecular FormulaC12H11BrCl2N2
Molecular Weight334.04 g/mol
Exact Mass331.95
IUPAC Name(1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
SMILESC[C@H]1NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c21
InChIInChI=1S/C12H11BrCl2N2/c1-5-9-8(2-3-16-5)17-12-10(9)6(13)4-7(14)11(12)15/h4-5,16-17H,2-3H2,1H3/t5-/m1/s1
InChIKeyYGEAUKKDMBZOJV-RXMQYKEDSA-N
XLogP4.44
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.04
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole with MolForge

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Related Compounds

6,7-Dichloro-1-methyl-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole
CID 163227266
9-bromo-7-chloro-6-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 139387850
9-Bromo-7-chloro-5-(difluoromethyl)-6-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 139387851
2-Benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 139388000
2-benzyl-9-bromo-7-chloro-6-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium
CID 156686596
2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethanamine hydrochloride
CID 16495291
6,7-Dichloro-1,1-dimethyl-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indole
CID 172879197
2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethanamine
CID 706128
6,7-Dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 16066088
9-bromo-6-chloro-2,3,4,5-tetrahydro-2-methyl-1H-pyrido[4,3-b]indole
CID 68283073
6,7-dichloro-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 163227307
1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227329

Frequently Asked Questions

What is the IUPAC name of (1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole (CID 163227259) is (1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole is C[C@H]1NCCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c21.
What is the InChIKey of (1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is YGEAUKKDMBZOJV-RXMQYKEDSA-N. The full InChI is InChI=1S/C12H11BrCl2N2/c1-5-9-8(2-3-16-5)17-12-10(9)6(13)4-7(14)11(12)15/h4-5,16-17H,2-3H2,1H3/t5-/m1/s1.
What are the key properties of (1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole?
(1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 334.04 g/mol, XLogP of 4.44, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 163227259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).