N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine

C28H35F4N3O2 — CID 134199687

IUPACN-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
SMILESCOCC(C)(F)CN1[C@H](c2c(F)cc(OCCNCCCF)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C28H35F4N3O2/c1-18-13-21-20-7-4-5-8-24(20)34-26(21)27(35(18)16-28(2,32)17-36-3)25-22(30)14-19(15-23(25)31)37-12-11-33-10-6-9-29/h4-5,7-8,14-15,18,27,33-34H,6,9-13,16-17H2,1-3H3/t18-,27-,28?/m1/s1
InChIKeyGYEBZTBKPSKJSB-IKOUJAAKSA-N
MW521.60 g/mol
LogP5.48
Rot. Bonds12

About N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine

N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine (PubChem CID 134199687) has the molecular formula C28H35F4N3O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
PubChem CID134199687
Molecular FormulaC28H35F4N3O2
Molecular Weight521.60 g/mol
Exact Mass521.27
IUPAC NameN-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine
SMILESCOCC(C)(F)CN1[C@H](c2c(F)cc(OCCNCCCF)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C28H35F4N3O2/c1-18-13-21-20-7-4-5-8-24(20)34-26(21)27(35(18)16-28(2,32)17-36-3)25-22(30)14-19(15-23(25)31)37-12-11-33-10-6-9-29/h4-5,7-8,14-15,18,27,33-34H,6,9-13,16-17H2,1-3H3/t18-,27-,28?/m1/s1
InChIKeyGYEBZTBKPSKJSB-IKOUJAAKSA-N
XLogP5.48
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine (CID 134199687) is N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-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-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine is COCC(C)(F)CN1[C@H](c2c(F)cc(OCCNCCCF)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.
What is the InChIKey of N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
The InChIKey is GYEBZTBKPSKJSB-IKOUJAAKSA-N. The full InChI is InChI=1S/C28H35F4N3O2/c1-18-13-21-20-7-4-5-8-24(20)34-26(21)27(35(18)16-28(2,32)17-36-3)25-22(30)14-19(15-23(25)31)37-12-11-33-10-6-9-29/h4-5,7-8,14-15,18,27,33-34H,6,9-13,16-17H2,1-3H3/t18-,27-,28?/m1/s1.
What are the key properties of N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine?
N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine has a molecular weight of 521.60 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-methoxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 134199687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).