2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

C31H34Cl2N4O4S — CID 70905789

IUPAC2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILESCc1c(/C=C2\C(=O)NC3=CCC(S(=O)(=O)Cc4c(Cl)cccc4Cl)C=C32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2
InChIInChI=1S/C31H34Cl2N4O4S/c1-19-28(34-27-8-5-13-37(31(39)29(19)27)15-14-36-11-2-3-12-36)17-22-21-16-20(9-10-26(21)35-30(22)38)42(40,41)18-23-24(32)6-4-7-25(23)33/h4,6-7,10,16-17,20,34H,2-3,5,8-9,11-15,18H2,1H3,(H,35,38)/b22-17-
InChIKeySTBXFRUZKPEATR-XLNRJJMWSA-N
MW629.61 g/mol
LogP4.82
Rot. Bonds7

About 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 70905789) has the molecular formula C31H34Cl2N4O4S and a molecular weight of 629.61 g/mol. Its IUPAC name is 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
PubChem CID70905789
Molecular FormulaC31H34Cl2N4O4S
Molecular Weight629.61 g/mol
Exact Mass628.17
IUPAC Name2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILESCc1c(/C=C2\C(=O)NC3=CCC(S(=O)(=O)Cc4c(Cl)cccc4Cl)C=C32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2
InChIInChI=1S/C31H34Cl2N4O4S/c1-19-28(34-27-8-5-13-37(31(39)29(19)27)15-14-36-11-2-3-12-36)17-22-21-16-20(9-10-26(21)35-30(22)38)42(40,41)18-23-24(32)6-4-7-25(23)33/h4,6-7,10,16-17,20,34H,2-3,5,8-9,11-15,18H2,1H3,(H,35,38)/b22-17-
InChIKeySTBXFRUZKPEATR-XLNRJJMWSA-N
XLogP4.82
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 70905789) is 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is Cc1c(/C=C2\C(=O)NC3=CCC(S(=O)(=O)Cc4c(Cl)cccc4Cl)C=C32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.
What is the InChIKey of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The InChIKey is STBXFRUZKPEATR-XLNRJJMWSA-N. The full InChI is InChI=1S/C31H34Cl2N4O4S/c1-19-28(34-27-8-5-13-37(31(39)29(19)27)15-14-36-11-2-3-12-36)17-22-21-16-20(9-10-26(21)35-30(22)38)42(40,41)18-23-24(32)6-4-7-25(23)33/h4,6-7,10,16-17,20,34H,2-3,5,8-9,11-15,18H2,1H3,(H,35,38)/b22-17-.
What are the key properties of 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 629.61 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 70905789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).