benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate

C30H28N4O4S — CID 71088731

About benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate

benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 71088731) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate
• PubChem CID: 71088731
• Molecular Formula: C30H28N4O4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.18
• IUPAC Name: benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate
• SMILES: O=C(NC1CC1)c1ccc(C2CSC(NC(=O)C3Cc4ccccc4N3C(=O)OCc3ccccc3)=N2)cc1
• InChI: InChI=1S/C30H28N4O4S/c35-27(31-23-14-15-23)21-12-10-20(11-13-21)24-18-39-29(32-24)33-28(36)26-16-22-8-4-5-9-25(22)34(26)30(37)38-17-19-6-2-1-3-7-19/h1-13,23-24,26H,14-18H2,(H,31,35)(H,32,33,36)
• InChIKey: AORLYELQTOZFTK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

The IUPAC name of benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 71088731) is benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate is O=C(NC1CC1)c1ccc(C2CSC(NC(=O)C3Cc4ccccc4N3C(=O)OCc3ccccc3)=N2)cc1.

What is the InChIKey of benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

The InChIKey is AORLYELQTOZFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S/c35-27(31-23-14-15-23)21-12-10-20(11-13-21)24-18-39-29(32-24)33-28(36)26-16-22-8-4-5-9-25(22)34(26)30(37)38-17-19-6-2-1-3-7-19/h1-13,23-24,26H,14-18H2,(H,31,35)(H,32,33,36).

What are the key properties of benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 540.65 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 71088731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).