3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

C28H32N4O3S — CID 46284545

About 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46284545) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• PubChem CID: 46284545
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(C(=O)NC(C)C)ccc2c(=O)n1CCC(C)C
• InChI: InChI=1S/C28H32N4O3S/c1-16(2)12-13-32-27(35)21-11-10-19(26(34)29-17(3)4)14-23(21)31-28(32)36-15-24(33)25-18(5)30-22-9-7-6-8-20(22)25/h6-11,14,16-17,30H,12-13,15H2,1-5H3,(H,29,34)
• InChIKey: MHSXGJXHJOUGRK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 96.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The IUPAC name of 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46284545) is 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

What is the SMILES notation for 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The canonical SMILES for 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(C(=O)NC(C)C)ccc2c(=O)n1CCC(C)C.

What is the InChIKey of 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The InChIKey is MHSXGJXHJOUGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-16(2)12-13-32-27(35)21-11-10-19(26(34)29-17(3)4)14-23(21)31-28(32)36-15-24(33)25-18(5)30-22-9-7-6-8-20(22)25/h6-11,14,16-17,30H,12-13,15H2,1-5H3,(H,29,34).

What are the key properties of 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylbutyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46284545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).