(1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine

C21H26BrN3 — CID 171349307

IUPAC(1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine
SMILESCc1ccc(C[C@H](N)[C@H]2C3Nc4ccc(Br)cc4C3CCN2C)cc1
InChIInChI=1S/C21H26BrN3/c1-13-3-5-14(6-4-13)11-18(23)21-20-16(9-10-25(21)2)17-12-15(22)7-8-19(17)24-20/h3-8,12,16,18,20-21,24H,9-11,23H2,1-2H3/t16?,18-,20?,21-/m0/s1
InChIKeyXJEGXPZQBZQFQG-KOXUGQHGSA-N
MW400.36 g/mol
LogP3.91
Rot. Bonds3

About (1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine

(1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine (PubChem CID 171349307) has the molecular formula C21H26BrN3 and a molecular weight of 400.36 g/mol. Its IUPAC name is (1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine
PubChem CID171349307
Molecular FormulaC21H26BrN3
Molecular Weight400.36 g/mol
Exact Mass399.13
IUPAC Name(1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine
SMILESCc1ccc(C[C@H](N)[C@H]2C3Nc4ccc(Br)cc4C3CCN2C)cc1
InChIInChI=1S/C21H26BrN3/c1-13-3-5-14(6-4-13)11-18(23)21-20-16(9-10-25(21)2)17-12-15(22)7-8-19(17)24-20/h3-8,12,16,18,20-21,24H,9-11,23H2,1-2H3/t16?,18-,20?,21-/m0/s1
InChIKeyXJEGXPZQBZQFQG-KOXUGQHGSA-N
XLogP3.91
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine with MolForge

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Related Compounds

(3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline
CID 153287557
US10233152, Example 33
CID 129279721
(2S)-5-bromo-2-methyl-2,3-dihydro-1H-indole
CID 40815975
(2R)-5-bromo-2-methyl-2,3-dihydro-1H-indole
CID 11984031
5-bromo-3,3-dimethyl-2,3-dihydro-1H-indole
CID 11183719
(4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 13014393
2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine
CID 90677416
US10233152, Example 86
CID 129279704
5H-Pyrido(4,3-b)indole, 1,2,3,4,4a,9b-hexahydro-8-bromo-2-methyl-, dihydrochloride
CID 218674
8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3112184
8-Bromo-4-(2-fluorophenyl)-3H,3AH,4H,5H,9BH-cyclopenta[C]quinoline
CID 4053652
(3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26155642

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine?
The IUPAC name of (1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine (CID 171349307) is (1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine?
The canonical SMILES for (1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine is Cc1ccc(C[C@H](N)[C@H]2C3Nc4ccc(Br)cc4C3CCN2C)cc1.
What is the InChIKey of (1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine?
The InChIKey is XJEGXPZQBZQFQG-KOXUGQHGSA-N. The full InChI is InChI=1S/C21H26BrN3/c1-13-3-5-14(6-4-13)11-18(23)21-20-16(9-10-25(21)2)17-12-15(22)7-8-19(17)24-20/h3-8,12,16,18,20-21,24H,9-11,23H2,1-2H3/t16?,18-,20?,21-/m0/s1.
What are the key properties of (1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine?
(1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine has a molecular weight of 400.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine is sourced from PubChem (CID 171349307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).