ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine

C18H24N2O2S — CID 143776877

IUPACethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine
SMILESC=C/C(=C\C=C/C)S(=O)(=O)n1ccc2c(N)c(C)ccc21.CC
InChIInChI=1S/C16H18N2O2S.C2H6/c1-4-6-7-13(5-2)21(19,20)18-11-10-14-15(18)9-8-12(3)16(14)17;1-2/h4-11H,2,17H2,1,3H3;1-2H3/b6-4-,13-7+;
InChIKeyKLTWNHAZHVKDAZ-ZJPWNLOHSA-N
MW332.47 g/mol
LogP4.38
Rot. Bonds4

About ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine

ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine (PubChem CID 143776877) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine.

Molecular Properties

Compound Nameethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine
PubChem CID143776877
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Nameethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine
SMILESC=C/C(=C\C=C/C)S(=O)(=O)n1ccc2c(N)c(C)ccc21.CC
InChIInChI=1S/C16H18N2O2S.C2H6/c1-4-6-7-13(5-2)21(19,20)18-11-10-14-15(18)9-8-12(3)16(14)17;1-2/h4-11H,2,17H2,1,3H3;1-2H3/b6-4-,13-7+;
InChIKeyKLTWNHAZHVKDAZ-ZJPWNLOHSA-N
XLogP4.38
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine?
The IUPAC name of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine (CID 143776877) is ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine.
What is the SMILES notation for ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine?
The canonical SMILES for ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine is C=C/C(=C\C=C/C)S(=O)(=O)n1ccc2c(N)c(C)ccc21.CC.
What is the InChIKey of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine?
The InChIKey is KLTWNHAZHVKDAZ-ZJPWNLOHSA-N. The full InChI is InChI=1S/C16H18N2O2S.C2H6/c1-4-6-7-13(5-2)21(19,20)18-11-10-14-15(18)9-8-12(3)16(14)17;1-2/h4-11H,2,17H2,1,3H3;1-2H3/b6-4-,13-7+;.
What are the key properties of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine?
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine has a molecular weight of 332.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonyl-5-methylindol-4-amine is sourced from PubChem (CID 143776877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).