N-[2-[4-chloro-2-fluoro-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

C25H27ClF5N3O — CID 135343712

IUPACN-[2-[4-chloro-2-fluoro-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](c2c(Cl)ccc(OCCNCCCF)c2F)N1CC(F)(F)F
InChIInChI=1S/C25H27ClF5N3O/c1-15-13-17-16-5-2-3-6-19(16)33-23(17)24(34(15)14-25(29,30)31)21-18(26)7-8-20(22(21)28)35-12-11-32-10-4-9-27/h2-3,5-8,15,24,32-33H,4,9-14H2,1H3/t15-,24-/m1/s1
InChIKeyNNCKGWXVDNRIRE-OYLFLEFRSA-N
MW515.95 g/mol
LogP6.19
Rot. Bonds9

About N-[2-[4-chloro-2-fluoro-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-2-fluoro-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 135343712) has the molecular formula C25H27ClF5N3O and a molecular weight of 515.95 g/mol. Its IUPAC name is N-[2-[4-chloro-2-fluoro-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-2-fluoro-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 CID135343712
Molecular FormulaC25H27ClF5N3O
Molecular Weight515.95 g/mol
Exact Mass515.18
IUPAC NameN-[2-[4-chloro-2-fluoro-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](c2c(Cl)ccc(OCCNCCCF)c2F)N1CC(F)(F)F
InChIInChI=1S/C25H27ClF5N3O/c1-15-13-17-16-5-2-3-6-19(16)33-23(17)24(34(15)14-25(29,30)31)21-18(26)7-8-20(22(21)28)35-12-11-32-10-4-9-27/h2-3,5-8,15,24,32-33H,4,9-14H2,1H3/t15-,24-/m1/s1
InChIKeyNNCKGWXVDNRIRE-OYLFLEFRSA-N
XLogP6.19
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.95
LogP ≤ 56.19
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-2-fluoro-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-2-fluoro-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 135343712) is N-[2-[4-chloro-2-fluoro-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-2-fluoro-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-2-fluoro-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](c2c(Cl)ccc(OCCNCCCF)c2F)N1CC(F)(F)F.
What is the InChIKey of N-[2-[4-chloro-2-fluoro-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 NNCKGWXVDNRIRE-OYLFLEFRSA-N. The full InChI is InChI=1S/C25H27ClF5N3O/c1-15-13-17-16-5-2-3-6-19(16)33-23(17)24(34(15)14-25(29,30)31)21-18(26)7-8-20(22(21)28)35-12-11-32-10-4-9-27/h2-3,5-8,15,24,32-33H,4,9-14H2,1H3/t15-,24-/m1/s1.
What are the key properties of N-[2-[4-chloro-2-fluoro-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-2-fluoro-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 515.95 g/mol, XLogP of 6.19, 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-2-fluoro-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 135343712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).