[4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol

C26H31F4N3O2 — CID 135277036

IUPAC[4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2CO)N1CC(F)(F)F
InChIInChI=1S/C26H31F4N3O2/c1-17-13-22-20-5-2-3-6-23(20)32-24(22)25(33(17)16-26(28,29)30)21-14-19(8-7-18(21)15-34)35-12-11-31-10-4-9-27/h2-3,5-8,14,17,25,31-32,34H,4,9-13,15-16H2,1H3/t17-,25-/m1/s1
InChIKeyBZZLWUMRMDWPKU-CRICUBBOSA-N
MW493.55 g/mol
LogP4.89
Rot. Bonds10

About [4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol

[4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol (PubChem CID 135277036) has the molecular formula C26H31F4N3O2 and a molecular weight of 493.55 g/mol. Its IUPAC name is [4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol
PubChem CID135277036
Molecular FormulaC26H31F4N3O2
Molecular Weight493.55 g/mol
Exact Mass493.24
IUPAC Name[4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2CO)N1CC(F)(F)F
InChIInChI=1S/C26H31F4N3O2/c1-17-13-22-20-5-2-3-6-23(20)32-24(22)25(33(17)16-26(28,29)30)21-14-19(8-7-18(21)15-34)35-12-11-31-10-4-9-27/h2-3,5-8,14,17,25,31-32,34H,4,9-13,15-16H2,1H3/t17-,25-/m1/s1
InChIKeyBZZLWUMRMDWPKU-CRICUBBOSA-N
XLogP4.89
TPSA60.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.89
H-Bond Donors ≤ 53
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 [4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol?
The IUPAC name of [4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol (CID 135277036) is [4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol?
The canonical SMILES for [4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OCCNCCCF)ccc2CO)N1CC(F)(F)F.
What is the InChIKey of [4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol?
The InChIKey is BZZLWUMRMDWPKU-CRICUBBOSA-N. The full InChI is InChI=1S/C26H31F4N3O2/c1-17-13-22-20-5-2-3-6-23(20)32-24(22)25(33(17)16-26(28,29)30)21-14-19(8-7-18(21)15-34)35-12-11-31-10-4-9-27/h2-3,5-8,14,17,25,31-32,34H,4,9-13,15-16H2,1H3/t17-,25-/m1/s1.
What are the key properties of [4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol?
[4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol has a molecular weight of 493.55 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-fluoropropylamino)ethoxy]-2-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]methanol is sourced from PubChem (CID 135277036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).