2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide

C30H28N6O3 — CID 139501178

About 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide

2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide (PubChem CID 139501178) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide
• PubChem CID: 139501178
• Molecular Formula: C30H28N6O3
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.22
• IUPAC Name: 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide
• SMILES: C=NN(/C=C(\C)c1cc2c(-c3cccc(-n4cnc5ccccc5c4=O)c3C)ccc(C(N)=O)c2[nH]1)CCO
• InChI: InChI=1S/C30H28N6O3/c1-18(16-35(32-3)13-14-37)26-15-24-21(11-12-23(29(31)38)28(24)34-26)20-8-6-10-27(19(20)2)36-17-33-25-9-5-4-7-22(25)30(36)39/h4-12,15-17,34,37H,3,13-14H2,1-2H3,(H2,31,38)/b18-16+
• InChIKey: ZRPLPQXPKXQAPP-FBMGVBCBSA-N
• XLogP: 4.21
• TPSA: 129.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide?

The IUPAC name of 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide (CID 139501178) is 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide.

What is the SMILES notation for 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide?

The canonical SMILES for 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide is C=NN(/C=C(\C)c1cc2c(-c3cccc(-n4cnc5ccccc5c4=O)c3C)ccc(C(N)=O)c2[nH]1)CCO.

What is the InChIKey of 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide?

The InChIKey is ZRPLPQXPKXQAPP-FBMGVBCBSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-18(16-35(32-3)13-14-37)26-15-24-21(11-12-23(29(31)38)28(24)34-26)20-8-6-10-27(19(20)2)36-17-33-25-9-5-4-7-22(25)30(36)39/h4-12,15-17,34,37H,3,13-14H2,1-2H3,(H2,31,38)/b18-16+.

What are the key properties of 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide?

2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 139501178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).