3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

C30H27FN4O3S — CID 46284471

About 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284471) has the molecular formula C30H27FN4O3S and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
• PubChem CID: 46284471
• Molecular Formula: C30H27FN4O3S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.18
• IUPAC Name: 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(C(=O)NCC(C)C)ccc2c(=O)n1-c1cccc(F)c1
• InChI: InChI=1S/C30H27FN4O3S/c1-17(2)15-32-28(37)19-11-12-23-25(13-19)34-30(35(29(23)38)21-8-6-7-20(31)14-21)39-16-26(36)27-18(3)33-24-10-5-4-9-22(24)27/h4-14,17,33H,15-16H2,1-3H3,(H,32,37)
• InChIKey: UZTHIKWJOWNHHT-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 96.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?

The IUPAC name of 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (CID 46284471) is 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.

What is the SMILES notation for 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?

The canonical SMILES for 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(C(=O)NCC(C)C)ccc2c(=O)n1-c1cccc(F)c1.

What is the InChIKey of 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?

The InChIKey is UZTHIKWJOWNHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3S/c1-17(2)15-32-28(37)19-11-12-23-25(13-19)34-30(35(29(23)38)21-8-6-7-20(31)14-21)39-16-26(36)27-18(3)33-24-10-5-4-9-22(24)27/h4-14,17,33H,15-16H2,1-3H3,(H,32,37).

What are the key properties of 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?

3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).