tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate

C33H39N3O4S — CID 175355120

About tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate (PubChem CID 175355120) has the molecular formula C33H39N3O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 175355120
• Molecular Formula: C33H39N3O4S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.27
• IUPAC Name: tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate
• SMILES: Cc1c(-c2cc3ccccc3n2CC2CC2)sc2cc(C(=O)N3CCCC(NC(=O)OC(C)(C)C)C3)cc(CO)c12
• InChI: InChI=1S/C33H39N3O4S/c1-20-29-24(19-37)14-23(31(38)35-13-7-9-25(18-35)34-32(39)40-33(2,3)4)16-28(29)41-30(20)27-15-22-8-5-6-10-26(22)36(27)17-21-11-12-21/h5-6,8,10,14-16,21,25,37H,7,9,11-13,17-19H2,1-4H3,(H,34,39)
• InChIKey: BUSMAYOOHDGQOL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate (CID 175355120) is tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate is Cc1c(-c2cc3ccccc3n2CC2CC2)sc2cc(C(=O)N3CCCC(NC(=O)OC(C)(C)C)C3)cc(CO)c12.

What is the InChIKey of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is BUSMAYOOHDGQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4S/c1-20-29-24(19-37)14-23(31(38)35-13-7-9-25(18-35)34-32(39)40-33(2,3)4)16-28(29)41-30(20)27-15-22-8-5-6-10-26(22)36(27)17-21-11-12-21/h5-6,8,10,14-16,21,25,37H,7,9,11-13,17-19H2,1-4H3,(H,34,39).

What are the key properties of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 573.76 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 175355120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).