N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide

C32H31N3O3S — CID 123453822

About N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide

N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 123453822) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 123453822
• Molecular Formula: C32H31N3O3S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NC2=C3CC3(C)C(c3ccc4c(c3)CCN4C(=O)c3cccnc3C)=C(C)S2)cc1
• InChI: InChI=1S/C32H31N3O3S/c1-19-25(6-5-14-33-19)31(37)35-15-13-22-17-23(9-12-27(22)35)29-20(2)39-30(26-18-32(26,29)3)34-28(36)16-21-7-10-24(38-4)11-8-21/h5-12,14,17H,13,15-16,18H2,1-4H3,(H,34,36)
• InChIKey: SFVMNASLRFUDKR-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide (CID 123453822) is N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC2=C3CC3(C)C(c3ccc4c(c3)CCN4C(=O)c3cccnc3C)=C(C)S2)cc1.

What is the InChIKey of N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is SFVMNASLRFUDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-19-25(6-5-14-33-19)31(37)35-15-13-22-17-23(9-12-27(22)35)29-20(2)39-30(26-18-32(26,29)3)34-28(36)16-21-7-10-24(38-4)11-8-21/h5-12,14,17H,13,15-16,18H2,1-4H3,(H,34,36).

What are the key properties of N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide?

N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 537.69 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,6-dimethyl-5-[1-(2-methylpyridine-3-carbonyl)-2,3-dihydroindol-5-yl]-3-thiabicyclo[4.1.0]hepta-1,4-dien-2-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 123453822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).