4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid

C30H31NO4S — CID 174712485

IUPAC4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid
SMILESC=CC(c1cccc(C(C)(C)C)c1)S(=O)(=O)n1c(Cc2ccc(C(=O)O)cc2)cc2cc(C)ccc21
InChIInChI=1S/C30H31NO4S/c1-6-28(23-8-7-9-25(18-23)30(3,4)5)36(34,35)31-26(19-24-16-20(2)10-15-27(24)31)17-21-11-13-22(14-12-21)29(32)33/h6-16,18-19,28H,1,17H2,2-5H3,(H,32,33)
InChIKeyFAUJEARMBWSICR-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.64
Rot. Bonds7

About 4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid

4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid (PubChem CID 174712485) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid
PubChem CID174712485
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid
SMILESC=CC(c1cccc(C(C)(C)C)c1)S(=O)(=O)n1c(Cc2ccc(C(=O)O)cc2)cc2cc(C)ccc21
InChIInChI=1S/C30H31NO4S/c1-6-28(23-8-7-9-25(18-23)30(3,4)5)36(34,35)31-26(19-24-16-20(2)10-15-27(24)31)17-21-11-13-22(14-12-21)29(32)33/h6-16,18-19,28H,1,17H2,2-5H3,(H,32,33)
InChIKeyFAUJEARMBWSICR-UHFFFAOYSA-N
XLogP6.64
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid (CID 174712485) is 4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid is C=CC(c1cccc(C(C)(C)C)c1)S(=O)(=O)n1c(Cc2ccc(C(=O)O)cc2)cc2cc(C)ccc21.
What is the InChIKey of 4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid?
The InChIKey is FAUJEARMBWSICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-6-28(23-8-7-9-25(18-23)30(3,4)5)36(34,35)31-26(19-24-16-20(2)10-15-27(24)31)17-21-11-13-22(14-12-21)29(32)33/h6-16,18-19,28H,1,17H2,2-5H3,(H,32,33).
What are the key properties of 4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid?
4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid has a molecular weight of 501.65 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-(3-tert-butylphenyl)prop-2-enylsulfonyl]-5-methylindol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 174712485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).