(Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid

C34H39NO5S — CID 69219992

IUPAC(Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid
SMILESCCCCOc1c(-c2cccc3c2cc(/C(C)=C\C(=O)O)n3S(=O)(=O)c2ccccc2)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C34H39NO5S/c1-7-8-17-40-34-28(23(4)5)19-25(22(2)3)20-30(34)27-15-12-16-31-29(27)21-32(24(6)18-33(36)37)35(31)41(38,39)26-13-10-9-11-14-26/h9-16,18-23H,7-8,17H2,1-6H3,(H,36,37)/b24-18-
InChIKeyINWOWAOORBYJEG-MOHJPFBDSA-N
MW573.76 g/mol
LogP8.46
Rot. Bonds11

About (Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid

(Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid (PubChem CID 69219992) has the molecular formula C34H39NO5S and a molecular weight of 573.76 g/mol. Its IUPAC name is (Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid
PubChem CID69219992
Molecular FormulaC34H39NO5S
Molecular Weight573.76 g/mol
Exact Mass573.25
IUPAC Name(Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid
SMILESCCCCOc1c(-c2cccc3c2cc(/C(C)=C\C(=O)O)n3S(=O)(=O)c2ccccc2)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C34H39NO5S/c1-7-8-17-40-34-28(23(4)5)19-25(22(2)3)20-30(34)27-15-12-16-31-29(27)21-32(24(6)18-33(36)37)35(31)41(38,39)26-13-10-9-11-14-26/h9-16,18-23H,7-8,17H2,1-6H3,(H,36,37)/b24-18-
InChIKeyINWOWAOORBYJEG-MOHJPFBDSA-N
XLogP8.46
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid?
The IUPAC name of (Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid (CID 69219992) is (Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid?
The canonical SMILES for (Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid is CCCCOc1c(-c2cccc3c2cc(/C(C)=C\C(=O)O)n3S(=O)(=O)c2ccccc2)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid?
The InChIKey is INWOWAOORBYJEG-MOHJPFBDSA-N. The full InChI is InChI=1S/C34H39NO5S/c1-7-8-17-40-34-28(23(4)5)19-25(22(2)3)20-30(34)27-15-12-16-31-29(27)21-32(24(6)18-33(36)37)35(31)41(38,39)26-13-10-9-11-14-26/h9-16,18-23H,7-8,17H2,1-6H3,(H,36,37)/b24-18-.
What are the key properties of (Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid?
(Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid has a molecular weight of 573.76 g/mol, XLogP of 8.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid is sourced from PubChem (CID 69219992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).