(3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C29H29Cl2N3O5S — CID 59077716

IUPAC(3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCOC[C@@H]1CCCN1C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c1C
InChIInChI=1S/C29H29Cl2N3O5S/c1-16-26(32-17(2)27(16)29(36)34-11-5-6-18(34)14-39-3)13-21-20-12-19(9-10-25(20)33-28(21)35)40(37,38)15-22-23(30)7-4-8-24(22)31/h4,7-10,12-13,18,32H,5-6,11,14-15H2,1-3H3,(H,33,35)/b21-13-/t18-/m0/s1
InChIKeyRRFDCIOGAQWEEJ-PKIWBCANSA-N
MW602.54 g/mol
LogP5.66
Rot. Bonds7

About (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

(3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 59077716) has the molecular formula C29H29Cl2N3O5S and a molecular weight of 602.54 g/mol. Its IUPAC name is (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID59077716
Molecular FormulaC29H29Cl2N3O5S
Molecular Weight602.54 g/mol
Exact Mass601.12
IUPAC Name(3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCOC[C@@H]1CCCN1C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c1C
InChIInChI=1S/C29H29Cl2N3O5S/c1-16-26(32-17(2)27(16)29(36)34-11-5-6-18(34)14-39-3)13-21-20-12-19(9-10-25(20)33-28(21)35)40(37,38)15-22-23(30)7-4-8-24(22)31/h4,7-10,12-13,18,32H,5-6,11,14-15H2,1-3H3,(H,33,35)/b21-13-/t18-/m0/s1
InChIKeyRRFDCIOGAQWEEJ-PKIWBCANSA-N
XLogP5.66
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.54
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 59077716) is (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is COC[C@@H]1CCCN1C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c1C.
What is the InChIKey of (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is RRFDCIOGAQWEEJ-PKIWBCANSA-N. The full InChI is InChI=1S/C29H29Cl2N3O5S/c1-16-26(32-17(2)27(16)29(36)34-11-5-6-18(34)14-39-3)13-21-20-12-19(9-10-25(20)33-28(21)35)40(37,38)15-22-23(30)7-4-8-24(22)31/h4,7-10,12-13,18,32H,5-6,11,14-15H2,1-3H3,(H,33,35)/b21-13-/t18-/m0/s1.
What are the key properties of (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
(3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 602.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 59077716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).