(1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H25BrFN3 — CID 170950998

IUPAC(1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c[nH]c3cc(Br)ccc23)N1CC(C)(C)F
InChIInChI=1S/C24H25BrFN3/c1-14-10-18-16-6-4-5-7-20(16)28-22(18)23(29(14)13-24(2,3)26)19-12-27-21-11-15(25)8-9-17(19)21/h4-9,11-12,14,23,27-28H,10,13H2,1-3H3/t14-,23-/m1/s1
InChIKeyLXYJPPLNHMJFBS-QKFKETGDSA-N
MW454.39 g/mol
LogP6.50
Rot. Bonds3

About (1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 170950998) has the molecular formula C24H25BrFN3 and a molecular weight of 454.39 g/mol. Its IUPAC name is (1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID170950998
Molecular FormulaC24H25BrFN3
Molecular Weight454.39 g/mol
Exact Mass453.12
IUPAC Name(1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c[nH]c3cc(Br)ccc23)N1CC(C)(C)F
InChIInChI=1S/C24H25BrFN3/c1-14-10-18-16-6-4-5-7-20(16)28-22(18)23(29(14)13-24(2,3)26)19-12-27-21-11-15(25)8-9-17(19)21/h4-9,11-12,14,23,27-28H,10,13H2,1-3H3/t14-,23-/m1/s1
InChIKeyLXYJPPLNHMJFBS-QKFKETGDSA-N
XLogP6.50
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167202823
3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 134199573
(1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167601842
(1R,3R)-1-(2-fluoro-6-methoxyphenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 175219394
methyl 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
CID 138693617
(1S,3R)-1-(5-ethoxy-3-fluoro-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427704
(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410521
(1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 166661001
(3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 166691707
5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950871
5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950734
methyl 10-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]decanoate
CID 138693749

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 170950998) is (1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c[nH]c3cc(Br)ccc23)N1CC(C)(C)F.
What is the InChIKey of (1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is LXYJPPLNHMJFBS-QKFKETGDSA-N. The full InChI is InChI=1S/C24H25BrFN3/c1-14-10-18-16-6-4-5-7-20(16)28-22(18)23(29(14)13-24(2,3)26)19-12-27-21-11-15(25)8-9-17(19)21/h4-9,11-12,14,23,27-28H,10,13H2,1-3H3/t14-,23-/m1/s1.
What are the key properties of (1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 454.39 g/mol, XLogP of 6.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(6-bromo-1H-indol-3-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 170950998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).