N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

C30H26N2O3 — CID 110501979

About N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (PubChem CID 110501979) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
• PubChem CID: 110501979
• Molecular Formula: C30H26N2O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.19
• IUPAC Name: N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
• SMILES: C=CCn1c(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)c2cc(C(C)C)ccc21
• InChI: InChI=1S/C30H26N2O3/c1-5-14-32-26-13-10-19(17(2)3)15-24(26)18(4)27(32)30(35)31-20-11-12-23-25(16-20)29(34)22-9-7-6-8-21(22)28(23)33/h5-13,15-17H,1,14H2,2-4H3,(H,31,35)
• InChIKey: QKGSOLHJOGVLJF-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (CID 110501979) is N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.

What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is C=CCn1c(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)c2cc(C(C)C)ccc21.

What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The InChIKey is QKGSOLHJOGVLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-5-14-32-26-13-10-19(17(2)3)15-24(26)18(4)27(32)30(35)31-20-11-12-23-25(16-20)29(34)22-9-7-6-8-21(22)28(23)33/h5-13,15-17H,1,14H2,2-4H3,(H,31,35).

What are the key properties of N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is sourced from PubChem (CID 110501979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).