N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide

C22H26N2O4S — CID 15990813

IUPACN-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(C)cc3)ccc21
InChIInChI=1S/C22H26N2O4S/c1-3-22(26)24-12-10-18-14-19(8-9-20(18)24)29(27,28)13-11-21(25)23-15-17-6-4-16(2)5-7-17/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,25)
InChIKeyNBEDLTWMAIPPKH-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.77
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide

N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide (PubChem CID 15990813) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
PubChem CID15990813
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(C)cc3)ccc21
InChIInChI=1S/C22H26N2O4S/c1-3-22(26)24-12-10-18-14-19(8-9-20(18)24)29(27,28)13-11-21(25)23-15-17-6-4-16(2)5-7-17/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,25)
InChIKeyNBEDLTWMAIPPKH-UHFFFAOYSA-N
XLogP2.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide (CID 15990813) is N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide is CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(C)cc3)ccc21.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide?
The InChIKey is NBEDLTWMAIPPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-3-22(26)24-12-10-18-14-19(8-9-20(18)24)29(27,28)13-11-21(25)23-15-17-6-4-16(2)5-7-17/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,25).
What are the key properties of N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide?
N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide has a molecular weight of 414.53 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide is sourced from PubChem (CID 15990813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).