2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide

C28H30N2O2S — CID 130432690

IUPAC2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCc1ccc(Cc2cc3cc(C(=O)NCc4ccc(S(C)=O)cc4)ccc3n2C(C)C)cc1
InChIInChI=1S/C28H30N2O2S/c1-19(2)30-25(15-21-7-5-20(3)6-8-21)17-24-16-23(11-14-27(24)30)28(31)29-18-22-9-12-26(13-10-22)33(4)32/h5-14,16-17,19H,15,18H2,1-4H3,(H,29,31)
InChIKeyUPDJRFLEUSANLB-UHFFFAOYSA-N
MW458.63 g/mol
LogP5.79
Rot. Bonds7

About 2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide

2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (PubChem CID 130432690) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
PubChem CID130432690
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCc1ccc(Cc2cc3cc(C(=O)NCc4ccc(S(C)=O)cc4)ccc3n2C(C)C)cc1
InChIInChI=1S/C28H30N2O2S/c1-19(2)30-25(15-21-7-5-20(3)6-8-21)17-24-16-23(11-14-27(24)30)28(31)29-18-22-9-12-26(13-10-22)33(4)32/h5-14,16-17,19H,15,18H2,1-4H3,(H,29,31)
InChIKeyUPDJRFLEUSANLB-UHFFFAOYSA-N
XLogP5.79
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethylsulfinylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369157
2-[(2-chloro-4-methylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432750
2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369108
N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 145369019
2-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369048
2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432844
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432710
N-[(4-ethylsulfonylphenyl)methyl]-1-(2-hydroxyethyl)-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432892
1,4-dimethyl-N-[(4-methylphenyl)methyl]-2,3-dioxoquinoxaline-6-carboxamide
CID 6625310
N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369042
4-[(R)-methylsulfinyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35616767
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-methylsulfinylbenzamide
CID 51334218

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (CID 130432690) is 2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is Cc1ccc(Cc2cc3cc(C(=O)NCc4ccc(S(C)=O)cc4)ccc3n2C(C)C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The InChIKey is UPDJRFLEUSANLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-19(2)30-25(15-21-7-5-20(3)6-8-21)17-24-16-23(11-14-27(24)30)28(31)29-18-22-9-12-26(13-10-22)33(4)32/h5-14,16-17,19H,15,18H2,1-4H3,(H,29,31).
What are the key properties of 2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-N-[(4-methylsulfinylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is sourced from PubChem (CID 130432690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).