(3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one

C33H40N4O5S — CID 66605333

About (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one

(3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one (PubChem CID 66605333) has the molecular formula C33H40N4O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one
• PubChem CID: 66605333
• Molecular Formula: C33H40N4O5S
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.27
• IUPAC Name: (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4OCCN4CCOCC4)cc32)c(C)c1CNCC1CC1
• InChI: InChI=1S/C33H40N4O5S/c1-22-29(20-34-19-24-7-8-24)23(2)35-31(22)18-28-27-17-26(9-10-30(27)36-33(28)38)43(39,40)21-25-5-3-4-6-32(25)42-16-13-37-11-14-41-15-12-37/h3-6,9-10,17-18,24,34-35H,7-8,11-16,19-21H2,1-2H3,(H,36,38)/b28-18-
• InChIKey: LNGIGXZMNRDKSP-VEILYXNESA-N
• XLogP: 4.31
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one (CID 66605333) is (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4OCCN4CCOCC4)cc32)c(C)c1CNCC1CC1.

What is the InChIKey of (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one?

The InChIKey is LNGIGXZMNRDKSP-VEILYXNESA-N. The full InChI is InChI=1S/C33H40N4O5S/c1-22-29(20-34-19-24-7-8-24)23(2)35-31(22)18-28-27-17-26(9-10-30(27)36-33(28)38)43(39,40)21-25-5-3-4-6-32(25)42-16-13-37-11-14-41-15-12-37/h3-6,9-10,17-18,24,34-35H,7-8,11-16,19-21H2,1-2H3,(H,36,38)/b28-18-.

What are the key properties of (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one?

(3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one has a molecular weight of 604.77 g/mol, XLogP of 4.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[(cyclopropylmethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 66605333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).