pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate

C33H41F2N3O3Si — CID 171054115

IUPACpentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate
SMILESCCCCCOC(=O)Nc1ccc([C@H]2c3[nH]c4c(F)cc(F)cc4c3C[C@H](CCCC)N2C(=O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C33H41F2N3O3Si/c1-6-8-10-17-41-33(40)36-24-14-12-22(13-15-24)32-31-27(26-19-23(34)20-28(35)30(26)37-31)21-25(11-9-7-2)38(32)29(39)16-18-42(3,4)5/h12-15,19-20,25,32,37H,6-11,17,21H2,1-5H3,(H,36,40)/t25-,32-/m0/s1
InChIKeyJWQBEDZJZSAJOX-UKJJDJLKSA-N
MW593.79 g/mol
LogP8.10
Rot. Bonds9

About pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate

pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate (PubChem CID 171054115) has the molecular formula C33H41F2N3O3Si and a molecular weight of 593.79 g/mol. Its IUPAC name is pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate.

Molecular Properties

Compound Namepentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate
PubChem CID171054115
Molecular FormulaC33H41F2N3O3Si
Molecular Weight593.79 g/mol
Exact Mass593.29
IUPAC Namepentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate
SMILESCCCCCOC(=O)Nc1ccc([C@H]2c3[nH]c4c(F)cc(F)cc4c3C[C@H](CCCC)N2C(=O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C33H41F2N3O3Si/c1-6-8-10-17-41-33(40)36-24-14-12-22(13-15-24)32-31-27(26-19-23(34)20-28(35)30(26)37-31)21-25(11-9-7-2)38(32)29(39)16-18-42(3,4)5/h12-15,19-20,25,32,37H,6-11,17,21H2,1-5H3,(H,36,40)/t25-,32-/m0/s1
InChIKeyJWQBEDZJZSAJOX-UKJJDJLKSA-N
XLogP8.10
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate with MolForge

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Related Compounds

1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 156644983
1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 157135390
pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 164823392
1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 155617973
1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823347
1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823337
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 155617954
pentyl N-(3,4,5-trifluorophenyl)carbamate
CID 91118977
hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 137420687

Frequently Asked Questions

What is the IUPAC name of pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate?
The IUPAC name of pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate (CID 171054115) is pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate.
What is the SMILES notation for pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate?
The canonical SMILES for pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate is CCCCCOC(=O)Nc1ccc([C@H]2c3[nH]c4c(F)cc(F)cc4c3C[C@H](CCCC)N2C(=O)C#C[Si](C)(C)C)cc1.
What is the InChIKey of pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate?
The InChIKey is JWQBEDZJZSAJOX-UKJJDJLKSA-N. The full InChI is InChI=1S/C33H41F2N3O3Si/c1-6-8-10-17-41-33(40)36-24-14-12-22(13-15-24)32-31-27(26-19-23(34)20-28(35)30(26)37-31)21-25(11-9-7-2)38(32)29(39)16-18-42(3,4)5/h12-15,19-20,25,32,37H,6-11,17,21H2,1-5H3,(H,36,40)/t25-,32-/m0/s1.
What are the key properties of pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate?
pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate has a molecular weight of 593.79 g/mol, XLogP of 8.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate is sourced from PubChem (CID 171054115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).