1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione

C24H36N4O4S — CID 53025637

IUPAC1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
SMILESCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C24H36N4O4S/c1-2-25-15-17-27(18-16-25)33(31,32)21-7-8-22-20(19-21)11-14-28(22)24(30)10-9-23(29)26-12-5-3-4-6-13-26/h7-8,19H,2-6,9-18H2,1H3
InChIKeyWPAPKQSCHJEOGF-UHFFFAOYSA-N
MW476.64 g/mol
LogP2.08
Rot. Bonds6

About 1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione

1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione (PubChem CID 53025637) has the molecular formula C24H36N4O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
PubChem CID53025637
Molecular FormulaC24H36N4O4S
Molecular Weight476.64 g/mol
Exact Mass476.25
IUPAC Name1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
SMILESCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C24H36N4O4S/c1-2-25-15-17-27(18-16-25)33(31,32)21-7-8-22-20(19-21)11-14-28(22)24(30)10-9-23(29)26-12-5-3-4-6-13-26/h7-8,19H,2-6,9-18H2,1H3
InChIKeyWPAPKQSCHJEOGF-UHFFFAOYSA-N
XLogP2.08
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
CID 53030619
1-(4-methylpiperidin-1-yl)-4-[5-(4-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025499
1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025613
N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindole-1-carboxamide
CID 53058948
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53057564
1-(4-ethoxyphenyl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
CID 55438622
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-benzyl-N-methyl-2,3-dihydroindole-5-sulfonamide
CID 53025606
1-(5-methylthiophen-2-yl)-4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butane-1,4-dione
CID 55438635
3-cyclopentylsulfonyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55759883
methyl 2-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]sulfanylacetate
CID 24527163
N-(2-methoxyethyl)-1-(4-oxo-4-piperidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025463
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(3-methylbutyl)-2,3-dihydroindole-5-sulfonamide
CID 53025625

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione?
The IUPAC name of 1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione (CID 53025637) is 1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione is CCN1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione?
The InChIKey is WPAPKQSCHJEOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4S/c1-2-25-15-17-27(18-16-25)33(31,32)21-7-8-22-20(19-21)11-14-28(22)24(30)10-9-23(29)26-12-5-3-4-6-13-26/h7-8,19H,2-6,9-18H2,1H3.
What are the key properties of 1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione?
1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione has a molecular weight of 476.64 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-[5-(4-ethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione is sourced from PubChem (CID 53025637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).