7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride

C26H32Cl2N4O3S — CID 11534079

IUPAC7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OC5CCNCC5)ccc4N3S(=O)(=O)CC)cc2c1
InChIInChI=1S/C26H30N4O3S.2ClH/c1-2-34(31,32)30-24-8-7-23(33-22-9-11-29-12-10-22)15-21(24)16-25(30)18-5-3-17-4-6-19(26(27)28)14-20(17)13-18;;/h3-8,13-15,22,25,29H,2,9-12,16H2,1H3,(H3,27,28);2*1H
InChIKeyPTXWESABJUBPIH-UHFFFAOYSA-N
MW551.54 g/mol
LogP4.55
Rot. Bonds6

About 7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride

7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride (PubChem CID 11534079) has the molecular formula C26H32Cl2N4O3S and a molecular weight of 551.54 g/mol. Its IUPAC name is 7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride
PubChem CID11534079
Molecular FormulaC26H32Cl2N4O3S
Molecular Weight551.54 g/mol
Exact Mass550.16
IUPAC Name7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OC5CCNCC5)ccc4N3S(=O)(=O)CC)cc2c1
InChIInChI=1S/C26H30N4O3S.2ClH/c1-2-34(31,32)30-24-8-7-23(33-22-9-11-29-12-10-22)15-21(24)16-25(30)18-5-3-17-4-6-19(26(27)28)14-20(17)13-18;;/h3-8,13-15,22,25,29H,2,9-12,16H2,1H3,(H3,27,28);2*1H
InChIKeyPTXWESABJUBPIH-UHFFFAOYSA-N
XLogP4.55
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride?
The IUPAC name of 7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride (CID 11534079) is 7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride?
The canonical SMILES for 7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OC5CCNCC5)ccc4N3S(=O)(=O)CC)cc2c1.
What is the InChIKey of 7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride?
The InChIKey is PTXWESABJUBPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S.2ClH/c1-2-34(31,32)30-24-8-7-23(33-22-9-11-29-12-10-22)15-21(24)16-25(30)18-5-3-17-4-6-19(26(27)28)14-20(17)13-18;;/h3-8,13-15,22,25,29H,2,9-12,16H2,1H3,(H3,27,28);2*1H.
What are the key properties of 7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride?
7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride has a molecular weight of 551.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-ethylsulfonyl-5-piperidin-4-yloxy-2,3-dihydroindol-2-yl)naphthalene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 11534079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).