N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine

C25H28ClF4N3O — CID 135277211

IUPACN-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2Cl)N1CC(F)(F)F
InChIInChI=1S/C25H28ClF4N3O/c1-16-13-19-18-5-2-3-6-22(18)32-23(19)24(33(16)15-25(28,29)30)20-14-17(7-8-21(20)26)34-12-11-31-10-4-9-27/h2-3,5-8,14,16,24,31-32H,4,9-13,15H2,1H3/t16-,24-/m1/s1
InChIKeyYMHAKHHOKBUDNZ-VOIUYBSRSA-N
MW497.96 g/mol
LogP6.05
Rot. Bonds9

About N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine

N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine (PubChem CID 135277211) has the molecular formula C25H28ClF4N3O and a molecular weight of 497.96 g/mol. Its IUPAC name is N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
PubChem CID135277211
Molecular FormulaC25H28ClF4N3O
Molecular Weight497.96 g/mol
Exact Mass497.19
IUPAC NameN-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2Cl)N1CC(F)(F)F
InChIInChI=1S/C25H28ClF4N3O/c1-16-13-19-18-5-2-3-6-22(18)32-23(19)24(33(16)15-25(28,29)30)20-14-17(7-8-21(20)26)34-12-11-31-10-4-9-27/h2-3,5-8,14,16,24,31-32H,4,9-13,15H2,1H3/t16-,24-/m1/s1
InChIKeyYMHAKHHOKBUDNZ-VOIUYBSRSA-N
XLogP6.05
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine (CID 135277211) is N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2Cl)N1CC(F)(F)F.
What is the InChIKey of N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The InChIKey is YMHAKHHOKBUDNZ-VOIUYBSRSA-N. The full InChI is InChI=1S/C25H28ClF4N3O/c1-16-13-19-18-5-2-3-6-22(18)32-23(19)24(33(16)15-25(28,29)30)20-14-17(7-8-21(20)26)34-12-11-31-10-4-9-27/h2-3,5-8,14,16,24,31-32H,4,9-13,15H2,1H3/t16-,24-/m1/s1.
What are the key properties of N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine has a molecular weight of 497.96 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 135277211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).