7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride

C25H32Cl2N4O3S — CID 11591948

IUPAC7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OCCCNC)ccc4N3S(=O)(=O)CC)cc2c1
InChIInChI=1S/C25H30N4O3S.2ClH/c1-3-33(30,31)29-23-10-9-22(32-12-4-11-28-2)15-21(23)16-24(29)18-7-5-17-6-8-19(25(26)27)14-20(17)13-18;;/h5-10,13-15,24,28H,3-4,11-12,16H2,1-2H3,(H3,26,27);2*1H
InChIKeyOJXYEWXKZFJVND-UHFFFAOYSA-N
MW539.53 g/mol
LogP4.41
Rot. Bonds9

About 7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride

7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride (PubChem CID 11591948) has the molecular formula C25H32Cl2N4O3S and a molecular weight of 539.53 g/mol. Its IUPAC name is 7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
PubChem CID11591948
Molecular FormulaC25H32Cl2N4O3S
Molecular Weight539.53 g/mol
Exact Mass538.16
IUPAC Name7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OCCCNC)ccc4N3S(=O)(=O)CC)cc2c1
InChIInChI=1S/C25H30N4O3S.2ClH/c1-3-33(30,31)29-23-10-9-22(32-12-4-11-28-2)15-21(23)16-24(29)18-7-5-17-6-8-19(25(26)27)14-20(17)13-18;;/h5-10,13-15,24,28H,3-4,11-12,16H2,1-2H3,(H3,26,27);2*1H
InChIKeyOJXYEWXKZFJVND-UHFFFAOYSA-N
XLogP4.41
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
The IUPAC name of 7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride (CID 11591948) is 7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
The canonical SMILES for 7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OCCCNC)ccc4N3S(=O)(=O)CC)cc2c1.
What is the InChIKey of 7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
The InChIKey is OJXYEWXKZFJVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S.2ClH/c1-3-33(30,31)29-23-10-9-22(32-12-4-11-28-2)15-21(23)16-24(29)18-7-5-17-6-8-19(25(26)27)14-20(17)13-18;;/h5-10,13-15,24,28H,3-4,11-12,16H2,1-2H3,(H3,26,27);2*1H.
What are the key properties of 7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride has a molecular weight of 539.53 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-ethylsulfonyl-5-[3-(methylamino)propoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 11591948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).