5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

About 5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 91548252) has the molecular formula C32H34Cl2N4O4S and a molecular weight of 641.62 g/mol. Its IUPAC name is 5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name	5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID	91548252
Molecular Formula	C32H34Cl2N4O4S
Molecular Weight	641.62 g/mol
Exact Mass	640.17
IUPAC Name	5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILES	Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4cc(Cl)ccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@H]1CN1CCCC1
InChI	InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-13-5-6-23(38)17-37-11-3-4-12-37)16-26-25-15-24(8-10-28(25)36-31(26)39)43(41,42)18-21-14-22(33)7-9-27(21)34/h7-10,14-16,23,35H,3-6,11-13,17-18H2,1-2H3,(H,36,39)/t23-/m0/s1
InChIKey	NQCDFCQLQQQIJM-QHCPKHFHSA-N
XLogP	6.11
TPSA	102.58 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.62
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 91548252) is 5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4cc(Cl)ccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@H]1CN1CCCC1.

What is the InChIKey of 5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is NQCDFCQLQQQIJM-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-13-5-6-23(38)17-37-11-3-4-12-37)16-26-25-15-24(8-10-28(25)36-31(26)39)43(41,42)18-21-14-22(33)7-9-27(21)34/h7-10,14-16,23,35H,3-6,11-13,17-18H2,1-2H3,(H,36,39)/t23-/m0/s1.

What are the key properties of 5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 641.62 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 91548252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).