2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione

C33H24N2O3 — CID 102167823

IUPAC2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione
SMILESCc1ccc(N2C3c4ccccc4C(=O)C3C3(C(=O)Nc4ccccc43)C3C(=O)c4ccccc4C32)cc1
InChIInChI=1S/C33H24N2O3/c1-18-14-16-19(17-15-18)35-28-20-8-2-4-10-22(20)30(36)26(28)33(24-12-6-7-13-25(24)34-32(33)38)27-29(35)21-9-3-5-11-23(21)31(27)37/h2-17,26-29H,1H3,(H,34,38)
InChIKeyWAVZIQIJZLYYFC-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.81
Rot. Bonds1

About 2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione

2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione (PubChem CID 102167823) has the molecular formula C33H24N2O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione.

Molecular Properties

Compound Name2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione
PubChem CID102167823
Molecular FormulaC33H24N2O3
Molecular Weight496.57 g/mol
Exact Mass496.18
IUPAC Name2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione
SMILESCc1ccc(N2C3c4ccccc4C(=O)C3C3(C(=O)Nc4ccccc43)C3C(=O)c4ccccc4C32)cc1
InChIInChI=1S/C33H24N2O3/c1-18-14-16-19(17-15-18)35-28-20-8-2-4-10-22(20)30(36)26(28)33(24-12-6-7-13-25(24)34-32(33)38)27-29(35)21-9-3-5-11-23(21)31(27)37/h2-17,26-29H,1H3,(H,34,38)
InChIKeyWAVZIQIJZLYYFC-UHFFFAOYSA-N
XLogP5.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione?
The IUPAC name of 2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione (CID 102167823) is 2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione.
What is the SMILES notation for 2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione?
The canonical SMILES for 2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione is Cc1ccc(N2C3c4ccccc4C(=O)C3C3(C(=O)Nc4ccccc43)C3C(=O)c4ccccc4C32)cc1.
What is the InChIKey of 2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione?
The InChIKey is WAVZIQIJZLYYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O3/c1-18-14-16-19(17-15-18)35-28-20-8-2-4-10-22(20)30(36)26(28)33(24-12-6-7-13-25(24)34-32(33)38)27-29(35)21-9-3-5-11-23(21)31(27)37/h2-17,26-29H,1H3,(H,34,38).
What are the key properties of 2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione?
2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione has a molecular weight of 496.57 g/mol, XLogP of 5.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-methylphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-4,6,8,15,17,19-hexaene]-2,10',14'-trione is sourced from PubChem (CID 102167823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).