(3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one

C26H33N5O4S — CID 59078783

IUPAC(3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
SMILES[C-]#[N+]C/C=C/CS(O)(O)C1C=C2C(=CC1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C26H33N5O4S/c1-17-23(28-18(2)24(17)26(33)31-12-10-30(4)11-13-31)16-21-20-15-19(7-8-22(20)29-25(21)32)36(34,35)14-6-5-9-27-3/h5-6,8,15-16,19,28,34-35H,7,9-14H2,1-2,4H3,(H,29,32)/b6-5+,21-16-
InChIKeyZAHDSKTVGNBQCO-JRSZRZAWSA-N
MW511.65 g/mol
LogP3.34
Rot. Bonds6

About (3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one

(3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one (PubChem CID 59078783) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is (3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
PubChem CID59078783
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name(3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
SMILES[C-]#[N+]C/C=C/CS(O)(O)C1C=C2C(=CC1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C26H33N5O4S/c1-17-23(28-18(2)24(17)26(33)31-12-10-30(4)11-13-31)16-21-20-15-19(7-8-22(20)29-25(21)32)36(34,35)14-6-5-9-27-3/h5-6,8,15-16,19,28,34-35H,7,9-14H2,1-2,4H3,(H,29,32)/b6-5+,21-16-
InChIKeyZAHDSKTVGNBQCO-JRSZRZAWSA-N
XLogP3.34
TPSA113.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
The IUPAC name of (3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one (CID 59078783) is (3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one is [C-]#[N+]C/C=C/CS(O)(O)C1C=C2C(=CC1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)N2CCN(C)CC2)c1C.
What is the InChIKey of (3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
The InChIKey is ZAHDSKTVGNBQCO-JRSZRZAWSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-17-23(28-18(2)24(17)26(33)31-12-10-30(4)11-13-31)16-21-20-15-19(7-8-22(20)29-25(21)32)36(34,35)14-6-5-9-27-3/h5-6,8,15-16,19,28,34-35H,7,9-14H2,1-2,4H3,(H,29,32)/b6-5+,21-16-.
What are the key properties of (3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
(3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one has a molecular weight of 511.65 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one is sourced from PubChem (CID 59078783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).