(1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C25H29FN2O3 — CID 175292518

IUPAC(1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCOc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2(F)COC2)c1OC
InChIInChI=1S/C25H29FN2O3/c1-4-31-21-11-7-9-18(24(21)29-3)23-22-19(17-8-5-6-10-20(17)27-22)12-16(2)28(23)13-25(26)14-30-15-25/h5-11,16,23,27H,4,12-15H2,1-3H3/t16-,23-/m1/s1
InChIKeyVTOZUTKDKYGZOV-WAIKUNEKSA-N
MW424.52 g/mol
LogP4.65
Rot. Bonds6

About (1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 175292518) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is (1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID175292518
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name(1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCOc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2(F)COC2)c1OC
InChIInChI=1S/C25H29FN2O3/c1-4-31-21-11-7-9-18(24(21)29-3)23-22-19(17-8-5-6-10-20(17)27-22)12-16(2)28(23)13-25(26)14-30-15-25/h5-11,16,23,27H,4,12-15H2,1-3H3/t16-,23-/m1/s1
InChIKeyVTOZUTKDKYGZOV-WAIKUNEKSA-N
XLogP4.65
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate
CID 135277191
(1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 134199612
3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
CID 134199579
benzyl N-[2-[4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyanilino]ethyl]-N-(3-fluoropropyl)carbamate
CID 134199634
(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410651
(1R,3R)-1-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 135277128
(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
1-(3-bromo-2-fluoro-6-methoxyphenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 155032503
2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole
CID 45171284
benzyl N-[2-[3,5-difluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]ethyl]-N-(3-fluoropropyl)carbamate
CID 134199659
(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
(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 162252018

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 175292518) is (1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCOc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2(F)COC2)c1OC.
What is the InChIKey of (1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is VTOZUTKDKYGZOV-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-4-31-21-11-7-9-18(24(21)29-3)23-22-19(17-8-5-6-10-20(17)27-22)12-16(2)28(23)13-25(26)14-30-15-25/h5-11,16,23,27H,4,12-15H2,1-3H3/t16-,23-/m1/s1.
What are the key properties of (1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 424.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(3-ethoxy-2-methoxyphenyl)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 175292518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).