(2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione

C32H32N4O4 — CID 128964458

IUPAC(2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione
SMILESC=CC(C)(C)N1C(=O)C(O)(CC2NC(=O)/C3=C/c4c([nH]c5ccccc45)C(C)(C)/C=C\N3C2=O)c2ccccc21
InChIInChI=1S/C32H32N4O4/c1-6-31(4,5)36-24-14-10-8-12-21(24)32(40,29(36)39)18-23-28(38)35-16-15-30(2,3)26-20(17-25(35)27(37)34-23)19-11-7-9-13-22(19)33-26/h6-17,23,33,40H,1,18H2,2-5H3,(H,34,37)/b16-15-,25-17-
InChIKeyBUTLVTAFDGYVNP-PFBNVUBMSA-N
MW536.63 g/mol
LogP4.23
Rot. Bonds4

About (2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione

(2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione (PubChem CID 128964458) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione.

Molecular Properties

Compound Name(2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione
PubChem CID128964458
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name(2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione
SMILESC=CC(C)(C)N1C(=O)C(O)(CC2NC(=O)/C3=C/c4c([nH]c5ccccc45)C(C)(C)/C=C\N3C2=O)c2ccccc21
InChIInChI=1S/C32H32N4O4/c1-6-31(4,5)36-24-14-10-8-12-21(24)32(40,29(36)39)18-23-28(38)35-16-15-30(2,3)26-20(17-25(35)27(37)34-23)19-11-7-9-13-22(19)33-26/h6-17,23,33,40H,1,18H2,2-5H3,(H,34,37)/b16-15-,25-17-
InChIKeyBUTLVTAFDGYVNP-PFBNVUBMSA-N
XLogP4.23
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione?
The IUPAC name of (2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione (CID 128964458) is (2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione.
What is the SMILES notation for (2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione?
The canonical SMILES for (2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione is C=CC(C)(C)N1C(=O)C(O)(CC2NC(=O)/C3=C/c4c([nH]c5ccccc45)C(C)(C)/C=C\N3C2=O)c2ccccc21.
What is the InChIKey of (2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione?
The InChIKey is BUTLVTAFDGYVNP-PFBNVUBMSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-6-31(4,5)36-24-14-10-8-12-21(24)32(40,29(36)39)18-23-28(38)35-16-15-30(2,3)26-20(17-25(35)27(37)34-23)19-11-7-9-13-22(19)33-26/h6-17,23,33,40H,1,18H2,2-5H3,(H,34,37)/b16-15-,25-17-.
What are the key properties of (2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione?
(2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione has a molecular weight of 536.63 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione is sourced from PubChem (CID 128964458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).