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

C35H38F4N4O3 — CID 134199659

IUPACbenzyl 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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCN(CCCF)C(=O)OCc3ccccc3)cc2F)N1CC1(F)COC1
InChIInChI=1S/C35H38F4N4O3/c1-23-16-27-26-10-5-6-11-30(26)41-32(27)33(43(23)20-35(39)21-45-22-35)31-28(37)17-25(18-29(31)38)40-13-15-42(14-7-12-36)34(44)46-19-24-8-3-2-4-9-24/h2-6,8-11,17-18,23,33,40-41H,7,12-16,19-22H2,1H3/t23-,33-/m1/s1
InChIKeyDIUXKNITFXNXOG-PVAZPRTOSA-N
MW638.71 g/mol
LogP6.93
Rot. Bonds12

About 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

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 (PubChem CID 134199659) has the molecular formula C35H38F4N4O3 and a molecular weight of 638.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID134199659
Molecular FormulaC35H38F4N4O3
Molecular Weight638.71 g/mol
Exact Mass638.29
IUPAC Namebenzyl 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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCN(CCCF)C(=O)OCc3ccccc3)cc2F)N1CC1(F)COC1
InChIInChI=1S/C35H38F4N4O3/c1-23-16-27-26-10-5-6-11-30(26)41-32(27)33(43(23)20-35(39)21-45-22-35)31-28(37)17-25(18-29(31)38)40-13-15-42(14-7-12-36)34(44)46-19-24-8-3-2-4-9-24/h2-6,8-11,17-18,23,33,40-41H,7,12-16,19-22H2,1H3/t23-,33-/m1/s1
InChIKeyDIUXKNITFXNXOG-PVAZPRTOSA-N
XLogP6.93
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
benzyl N-[2-[4-[(1R,3R)-2-[3-[tert-butyl-di(cyclohexa-2,4-dien-1-yl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluoroanilino]ethyl]-N-(3-fluoropropyl)carbamate
CID 145450303
(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
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
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
methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
CID 138726994
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
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
(E)-3-[4-[(1R,3R)-2-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 175076871
3-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121410633
methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
CID 155672672
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCN(CCCF)C(=O)OCc3ccccc3)cc2F)N1CC1(F)COC1.
What is the InChIKey of 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?
The InChIKey is DIUXKNITFXNXOG-PVAZPRTOSA-N. The full InChI is InChI=1S/C35H38F4N4O3/c1-23-16-27-26-10-5-6-11-30(26)41-32(27)33(43(23)20-35(39)21-45-22-35)31-28(37)17-25(18-29(31)38)40-13-15-42(14-7-12-36)34(44)46-19-24-8-3-2-4-9-24/h2-6,8-11,17-18,23,33,40-41H,7,12-16,19-22H2,1H3/t23-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 638.71 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134199659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).