(1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline

C17H15BrN2 — CID 125434619

IUPAC(1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESBrc1ccc2c(c1)[C@@H](c1c[nH]c3ccccc13)NCC2
InChIInChI=1S/C17H15BrN2/c18-12-6-5-11-7-8-19-17(14(11)9-12)15-10-20-16-4-2-1-3-13(15)16/h1-6,9-10,17,19-20H,7-8H2/t17-/m0/s1
InChIKeyKHLGLGAFUULBJR-KRWDZBQOSA-N
MW327.23 g/mol
LogP4.17
Rot. Bonds1

About (1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline

(1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 125434619) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is (1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID125434619
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name(1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESBrc1ccc2c(c1)[C@@H](c1c[nH]c3ccccc13)NCC2
InChIInChI=1S/C17H15BrN2/c18-12-6-5-11-7-8-19-17(14(11)9-12)15-10-20-16-4-2-1-3-13(15)16/h1-6,9-10,17,19-20H,7-8H2/t17-/m0/s1
InChIKeyKHLGLGAFUULBJR-KRWDZBQOSA-N
XLogP4.17
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 905885
3-(6-bromo-1H-indol-3-yl)-5-(1H-indol-3-yl)piperazin-2-one
CID 85275839
2-(1H-indol-3-yl)-1,3-thiazolidine
CID 3043139
(1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 86330126
3-ethyl-4-(1H-indol-3-yl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 83672707
1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3969108
(1R)-6-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 96980969
5-bromo-3-cyclopropyl-1H-indole
CID 103863095
3-(3-methylpiperazin-2-yl)-1H-indole
CID 116829242
1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 121305536
methane;3-piperidin-4-yl-1H-indole
CID 70444570
(5R)-1-benzyl-5-(5-bromo-1H-indol-3-yl)pyrrolidin-2-one
CID 101487876

Frequently Asked Questions

What is the IUPAC name of (1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline (CID 125434619) is (1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline is Brc1ccc2c(c1)[C@@H](c1c[nH]c3ccccc13)NCC2.
What is the InChIKey of (1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KHLGLGAFUULBJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15BrN2/c18-12-6-5-11-7-8-19-17(14(11)9-12)15-10-20-16-4-2-1-3-13(15)16/h1-6,9-10,17,19-20H,7-8H2/t17-/m0/s1.
What are the key properties of (1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline?
(1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 327.23 g/mol, XLogP of 4.17, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 125434619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).