[9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate

C35H35NO4S — CID 23470524

IUPAC[9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate
SMILESCOc1cccc(CCCn2c3c(c4cccc(-c5ccccc5)c42)CC(OS(=O)(=O)c2ccc(C)cc2)CC3)c1
InChIInChI=1S/C35H35NO4S/c1-25-16-19-30(20-17-25)41(37,38)40-29-18-21-34-33(24-29)32-15-7-14-31(27-11-4-3-5-12-27)35(32)36(34)22-8-10-26-9-6-13-28(23-26)39-2/h3-7,9,11-17,19-20,23,29H,8,10,18,21-22,24H2,1-2H3
InChIKeyUTGRIRBWDUAJDR-UHFFFAOYSA-N
MW565.74 g/mol
LogP7.52
Rot. Bonds9

About [9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate

[9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate (PubChem CID 23470524) has the molecular formula C35H35NO4S and a molecular weight of 565.74 g/mol. Its IUPAC name is [9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate
PubChem CID23470524
Molecular FormulaC35H35NO4S
Molecular Weight565.74 g/mol
Exact Mass565.23
IUPAC Name[9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate
SMILESCOc1cccc(CCCn2c3c(c4cccc(-c5ccccc5)c42)CC(OS(=O)(=O)c2ccc(C)cc2)CC3)c1
InChIInChI=1S/C35H35NO4S/c1-25-16-19-30(20-17-25)41(37,38)40-29-18-21-34-33(24-29)32-15-7-14-31(27-11-4-3-5-12-27)35(32)36(34)22-8-10-26-9-6-13-28(23-26)39-2/h3-7,9,11-17,19-20,23,29H,8,10,18,21-22,24H2,1-2H3
InChIKeyUTGRIRBWDUAJDR-UHFFFAOYSA-N
XLogP7.52
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate (CID 23470524) is [9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate is COc1cccc(CCCn2c3c(c4cccc(-c5ccccc5)c42)CC(OS(=O)(=O)c2ccc(C)cc2)CC3)c1.
What is the InChIKey of [9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate?
The InChIKey is UTGRIRBWDUAJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO4S/c1-25-16-19-30(20-17-25)41(37,38)40-29-18-21-34-33(24-29)32-15-7-14-31(27-11-4-3-5-12-27)35(32)36(34)22-8-10-26-9-6-13-28(23-26)39-2/h3-7,9,11-17,19-20,23,29H,8,10,18,21-22,24H2,1-2H3.
What are the key properties of [9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate?
[9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate has a molecular weight of 565.74 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23470524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).