7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride

C26H32Cl2N4O3S — CID 139880602

IUPAC7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OC[C@H]5CCCN5)ccc4N3S(=O)(=O)CC)cc2c1
InChIInChI=1S/C26H30N4O3S.2ClH/c1-2-34(31,32)30-24-10-9-23(33-16-22-4-3-11-29-22)14-21(24)15-25(30)18-7-5-17-6-8-19(26(27)28)13-20(17)12-18;;/h5-10,12-14,22,25,29H,2-4,11,15-16H2,1H3,(H3,27,28);2*1H/t22-,25?;;/m1../s1
InChIKeyCQPUZZJZDZIXEI-NQDROUOWSA-N
MW551.54 g/mol
LogP4.55
Rot. Bonds7

About 7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride

7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride (PubChem CID 139880602) has the molecular formula C26H32Cl2N4O3S and a molecular weight of 551.54 g/mol. Its IUPAC name is 7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
PubChem CID139880602
Molecular FormulaC26H32Cl2N4O3S
Molecular Weight551.54 g/mol
Exact Mass550.16
IUPAC Name7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OC[C@H]5CCCN5)ccc4N3S(=O)(=O)CC)cc2c1
InChIInChI=1S/C26H30N4O3S.2ClH/c1-2-34(31,32)30-24-10-9-23(33-16-22-4-3-11-29-22)14-21(24)15-25(30)18-7-5-17-6-8-19(26(27)28)13-20(17)12-18;;/h5-10,12-14,22,25,29H,2-4,11,15-16H2,1H3,(H3,27,28);2*1H/t22-,25?;;/m1../s1
InChIKeyCQPUZZJZDZIXEI-NQDROUOWSA-N
XLogP4.55
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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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Related Compounds

7-[5-[[(2R)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
CID 139880575
7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide
CID 139880534
7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide
CID 139880563
4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride
CID 139880468
7-[5-(azetidin-3-yloxy)-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
CID 11524865
7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
CID 139880565
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride
CID 23659783
3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride
CID 139910712
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide
CID 23659198
1-ethyl-2-[2-[(2S)-pyrrolidin-2-yl]ethyl]indole-6-carboximidamide
CID 140994898
1-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]phenyl]ethanone;hydrochloride
CID 68998757
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide
CID 139910750

Frequently Asked Questions

What is the IUPAC name of 7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
The IUPAC name of 7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride (CID 139880602) is 7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for 7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
The canonical SMILES for 7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OC[C@H]5CCCN5)ccc4N3S(=O)(=O)CC)cc2c1.
What is the InChIKey of 7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
The InChIKey is CQPUZZJZDZIXEI-NQDROUOWSA-N. The full InChI is InChI=1S/C26H30N4O3S.2ClH/c1-2-34(31,32)30-24-10-9-23(33-16-22-4-3-11-29-22)14-21(24)15-25(30)18-7-5-17-6-8-19(26(27)28)13-20(17)12-18;;/h5-10,12-14,22,25,29H,2-4,11,15-16H2,1H3,(H3,27,28);2*1H/t22-,25?;;/m1../s1.
What are the key properties of 7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride?
7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride has a molecular weight of 551.54 g/mol, XLogP of 4.55, 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-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 139880602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).