but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C26H29ClN2O5S — CID 70650520

IUPACbut-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC#CCOC(=O)N1CCc2c([nH]c3c2=CC(Cl)CC=3)[C@@H]1c1ccc(OCCCS(C)(=O)=O)cc1
InChIInChI=1S/C26H29ClN2O5S/c1-3-4-14-34-26(30)29-13-12-21-22-17-19(27)8-11-23(22)28-24(21)25(29)18-6-9-20(10-7-18)33-15-5-16-35(2,31)32/h6-7,9-11,17,19,25,28H,5,8,12-16H2,1-2H3/t19?,25-/m0/s1
InChIKeyRVOASPVPDKMKTB-BIAFCPFJSA-N
MW517.05 g/mol
LogP2.51
Rot. Bonds7

About but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 70650520) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID70650520
Molecular FormulaC26H29ClN2O5S
Molecular Weight517.05 g/mol
Exact Mass516.15
IUPAC Namebut-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC#CCOC(=O)N1CCc2c([nH]c3c2=CC(Cl)CC=3)[C@@H]1c1ccc(OCCCS(C)(=O)=O)cc1
InChIInChI=1S/C26H29ClN2O5S/c1-3-4-14-34-26(30)29-13-12-21-22-17-19(27)8-11-23(22)28-24(21)25(29)18-6-9-20(10-7-18)33-15-5-16-35(2,31)32/h6-7,9-11,17,19,25,28H,5,8,12-16H2,1-2H3/t19?,25-/m0/s1
InChIKeyRVOASPVPDKMKTB-BIAFCPFJSA-N
XLogP2.51
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 70650520) is but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is CC#CCOC(=O)N1CCc2c([nH]c3c2=CC(Cl)CC=3)[C@@H]1c1ccc(OCCCS(C)(=O)=O)cc1.
What is the InChIKey of but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is RVOASPVPDKMKTB-BIAFCPFJSA-N. The full InChI is InChI=1S/C26H29ClN2O5S/c1-3-4-14-34-26(30)29-13-12-21-22-17-19(27)8-11-23(22)28-24(21)25(29)18-6-9-20(10-7-18)33-15-5-16-35(2,31)32/h6-7,9-11,17,19,25,28H,5,8,12-16H2,1-2H3/t19?,25-/m0/s1.
What are the key properties of but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 517.05 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl (1S)-6-chloro-1-[4-(3-methylsulfonylpropoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 70650520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).