N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide

C22H30N2O4S — CID 3244355

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)ccc21
InChIInChI=1S/C22H30N2O4S/c1-2-22(26)24-14-11-18-16-19(8-9-20(18)24)29(27,28)15-12-21(25)23-13-10-17-6-4-3-5-7-17/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,23,25)
InChIKeyPBSTZJKXUQHKSU-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.16
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide (PubChem CID 3244355) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
PubChem CID3244355
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)ccc21
InChIInChI=1S/C22H30N2O4S/c1-2-22(26)24-14-11-18-16-19(8-9-20(18)24)29(27,28)15-12-21(25)23-13-10-17-6-4-3-5-7-17/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,23,25)
InChIKeyPBSTZJKXUQHKSU-UHFFFAOYSA-N
XLogP3.16
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.16
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 N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide (CID 3244355) is N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide is CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)ccc21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide?
The InChIKey is PBSTZJKXUQHKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-2-22(26)24-14-11-18-16-19(8-9-20(18)24)29(27,28)15-12-21(25)23-13-10-17-6-4-3-5-7-17/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,23,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide has a molecular weight of 418.56 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide is sourced from PubChem (CID 3244355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).