3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one

About 3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one

3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one (PubChem CID 91036568) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is 3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one.

Molecular Properties

Compound Name	3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one
PubChem CID	91036568
Molecular Formula	C27H27ClN4O4S
Molecular Weight	539.06 g/mol
Exact Mass	538.14
IUPAC Name	3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one
SMILES	Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4Cl)cc32)c(C)c1C(=O)N1CC[C@H](N)C1
InChI	InChI=1S/C27H27ClN4O4S/c1-15-24(30-16(2)25(15)27(34)32-10-9-18(29)13-32)12-21-20-11-19(7-8-23(20)31-26(21)33)37(35,36)14-17-5-3-4-6-22(17)28/h3-8,11-12,18,30H,9-10,13-14,29H2,1-2H3,(H,31,33)/t18-/m0/s1
InChIKey	MMJXGTYVAQCDQT-SFHVURJKSA-N
XLogP	3.92
TPSA	125.36 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
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 3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one?

The IUPAC name of 3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one (CID 91036568) is 3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one.

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

The canonical SMILES for 3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4Cl)cc32)c(C)c1C(=O)N1CC[C@H](N)C1.

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

The InChIKey is MMJXGTYVAQCDQT-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c1-15-24(30-16(2)25(15)27(34)32-10-9-18(29)13-32)12-21-20-11-19(7-8-23(20)31-26(21)33)37(35,36)14-17-5-3-4-6-22(17)28/h3-8,11-12,18,30H,9-10,13-14,29H2,1-2H3,(H,31,33)/t18-/m0/s1.

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

3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one has a molecular weight of 539.06 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2-chlorophenyl)methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 91036568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).