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

C31H40F3N3O4 — CID 134199695

IUPACtert-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
SMILESCOc1cc(OCCN(CCCF)C(=O)OC(C)(C)C)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C31H40F3N3O4/c1-20-17-24-22-9-6-7-10-25(22)35-28(24)29(37(20)19-27(33)34)23-12-11-21(18-26(23)39-5)40-16-15-36(14-8-13-32)30(38)41-31(2,3)4/h6-7,9-12,18,20,27,29,35H,8,13-17,19H2,1-5H3/t20-,29-/m1/s1
InChIKeyQHAYJCBRRLJLOO-ACSYHNTCSA-N
MW575.67 g/mol
LogP6.75
Rot. Bonds11

About 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

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 (PubChem CID 134199695) has the molecular formula C31H40F3N3O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID134199695
Molecular FormulaC31H40F3N3O4
Molecular Weight575.67 g/mol
Exact Mass575.30
IUPAC Nametert-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
SMILESCOc1cc(OCCN(CCCF)C(=O)OC(C)(C)C)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C31H40F3N3O4/c1-20-17-24-22-9-6-7-10-25(22)35-28(24)29(37(20)19-27(33)34)23-12-11-21(18-26(23)39-5)40-16-15-36(14-8-13-32)30(38)41-31(2,3)4/h6-7,9-12,18,20,27,29,35H,8,13-17,19H2,1-5H3/t20-,29-/m1/s1
InChIKeyQHAYJCBRRLJLOO-ACSYHNTCSA-N
XLogP6.75
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
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
N'-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-4-methoxy-2-pyridinyl]-N-(3-fluoropropyl)ethane-1,2-diamine
CID 134199690
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
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
(2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol
CID 121425631
3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
CID 135343775
2-[4-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]butoxy]acetic acid
CID 138693389
(1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102463
ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate
CID 138693492
methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
CID 155017983

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OCCN(CCCF)C(=O)OC(C)(C)C)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F.
What is the InChIKey of 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?
The InChIKey is QHAYJCBRRLJLOO-ACSYHNTCSA-N. The full InChI is InChI=1S/C31H40F3N3O4/c1-20-17-24-22-9-6-7-10-25(22)35-28(24)29(37(20)19-27(33)34)23-12-11-21(18-26(23)39-5)40-16-15-36(14-8-13-32)30(38)41-31(2,3)4/h6-7,9-12,18,20,27,29,35H,8,13-17,19H2,1-5H3/t20-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 575.67 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134199695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).