7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile

C28H29N3O4S — CID 11641894

IUPAC7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
SMILESCCS(=O)(=O)N1c2ccc(OC3CCN(C(C)=O)CC3)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C28H29N3O4S/c1-3-36(33,34)31-27-9-8-26(35-25-10-12-30(13-11-25)19(2)32)16-24(27)17-28(31)22-7-6-21-5-4-20(18-29)14-23(21)15-22/h4-9,14-16,25,28H,3,10-13,17H2,1-2H3
InChIKeyWWFWKXXMRDJQBO-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.55
Rot. Bonds5

About 7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile

7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile (PubChem CID 11641894) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
PubChem CID11641894
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
SMILESCCS(=O)(=O)N1c2ccc(OC3CCN(C(C)=O)CC3)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C28H29N3O4S/c1-3-36(33,34)31-27-9-8-26(35-25-10-12-30(13-11-25)19(2)32)16-24(27)17-28(31)22-7-6-21-5-4-20(18-29)14-23(21)15-22/h4-9,14-16,25,28H,3,10-13,17H2,1-2H3
InChIKeyWWFWKXXMRDJQBO-UHFFFAOYSA-N
XLogP4.55
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
The IUPAC name of 7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile (CID 11641894) is 7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile.
What is the SMILES notation for 7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
The canonical SMILES for 7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile is CCS(=O)(=O)N1c2ccc(OC3CCN(C(C)=O)CC3)cc2CC1c1ccc2ccc(C#N)cc2c1.
What is the InChIKey of 7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
The InChIKey is WWFWKXXMRDJQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-3-36(33,34)31-27-9-8-26(35-25-10-12-30(13-11-25)19(2)32)16-24(27)17-28(31)22-7-6-21-5-4-20(18-29)14-23(21)15-22/h4-9,14-16,25,28H,3,10-13,17H2,1-2H3.
What are the key properties of 7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile has a molecular weight of 503.62 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(1-acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 11641894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).