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

C27H34Cl2N4O3S — CID 11584938

IUPAC7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OCC5CCNCC5)ccc4N3S(=O)(=O)CC)cc2c1
InChIInChI=1S/C27H32N4O3S.2ClH/c1-2-35(32,33)31-25-8-7-24(34-17-18-9-11-30-12-10-18)15-23(25)16-26(31)20-5-3-19-4-6-21(27(28)29)14-22(19)13-20;;/h3-8,13-15,18,26,30H,2,9-12,16-17H2,1H3,(H3,28,29);2*1H
InChIKeyBTNKFIWMURQSGX-UHFFFAOYSA-N
MW565.57 g/mol
LogP4.80
Rot. Bonds7

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

7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride (PubChem CID 11584938) has the molecular formula C27H34Cl2N4O3S and a molecular weight of 565.57 g/mol. Its IUPAC name is 7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
PubChem CID11584938
Molecular FormulaC27H34Cl2N4O3S
Molecular Weight565.57 g/mol
Exact Mass564.17
IUPAC Name7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OCC5CCNCC5)ccc4N3S(=O)(=O)CC)cc2c1
InChIInChI=1S/C27H32N4O3S.2ClH/c1-2-35(32,33)31-25-8-7-24(34-17-18-9-11-30-12-10-18)15-23(25)16-26(31)20-5-3-19-4-6-21(27(28)29)14-22(19)13-20;;/h3-8,13-15,18,26,30H,2,9-12,16-17H2,1H3,(H3,28,29);2*1H
InChIKeyBTNKFIWMURQSGX-UHFFFAOYSA-N
XLogP4.80
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 54.80
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-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
The IUPAC name of 7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride (CID 11584938) is 7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
The canonical SMILES for 7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OCC5CCNCC5)ccc4N3S(=O)(=O)CC)cc2c1.
What is the InChIKey of 7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
The InChIKey is BTNKFIWMURQSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S.2ClH/c1-2-35(32,33)31-25-8-7-24(34-17-18-9-11-30-12-10-18)15-23(25)16-26(31)20-5-3-19-4-6-21(27(28)29)14-22(19)13-20;;/h3-8,13-15,18,26,30H,2,9-12,16-17H2,1H3,(H3,28,29);2*1H.
What are the key properties of 7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
7-[1-ethylsulfonyl-5-(piperidin-4-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride has a molecular weight of 565.57 g/mol, XLogP of 4.80, 7 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-ylmethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 11584938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).