tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate

C31H38F5N3O3 — CID 163479576

IUPACtert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate
SMILESCCCCN(CCOc1ccc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C31H38F5N3O3/c1-6-7-14-38(29(40)42-30(3,4)5)15-16-41-24-13-12-22(32)25(26(24)33)28-27-21(20-10-8-9-11-23(20)37-27)17-19(2)39(28)18-31(34,35)36/h8-13,19,28,37H,6-7,14-18H2,1-5H3/t19-,28-/m1/s1
InChIKeyCDJCIZAMNLHUED-WHLCRQNOSA-N
MW595.65 g/mol
LogP7.76
Rot. Bonds9

About tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate

tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate (PubChem CID 163479576) has the molecular formula C31H38F5N3O3 and a molecular weight of 595.65 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate
PubChem CID163479576
Molecular FormulaC31H38F5N3O3
Molecular Weight595.65 g/mol
Exact Mass595.28
IUPAC Nametert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate
SMILESCCCCN(CCOc1ccc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C31H38F5N3O3/c1-6-7-14-38(29(40)42-30(3,4)5)15-16-41-24-13-12-22(32)25(26(24)33)28-27-21(20-10-8-9-11-23(20)37-27)17-19(2)39(28)18-31(34,35)36/h8-13,19,28,37H,6-7,14-18H2,1-5H3/t19-,28-/m1/s1
InChIKeyCDJCIZAMNLHUED-WHLCRQNOSA-N
XLogP7.76
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate with MolForge

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Related Compounds

methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
CID 135343549
2-[5-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]acetic acid
CID 138693257
3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
CID 142405363
tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate
CID 134199695
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
ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate
CID 138693834
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
3-[1-(4-ethoxy-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 167697895
3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
CID 135263639
methyl 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
CID 138693617
(1R,3R)-1-(2,6-difluoro-4-propoxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 163785399
ethyl 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetate
CID 138693434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate (CID 163479576) is tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate is CCCCN(CCOc1ccc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate?
The InChIKey is CDJCIZAMNLHUED-WHLCRQNOSA-N. The full InChI is InChI=1S/C31H38F5N3O3/c1-6-7-14-38(29(40)42-30(3,4)5)15-16-41-24-13-12-22(32)25(26(24)33)28-27-21(20-10-8-9-11-23(20)37-27)17-19(2)39(28)18-31(34,35)36/h8-13,19,28,37H,6-7,14-18H2,1-5H3/t19-,28-/m1/s1.
What are the key properties of tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate?
tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate has a molecular weight of 595.65 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 163479576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).