tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate

C31H38N4O4S — CID 156697288

About tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 156697288) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 156697288
• Molecular Formula: C31H38N4O4S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.26
• IUPAC Name: tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate
• SMILES: COc1cc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc2cc(-c3cc4ccsc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C31H38N4O4S/c1-31(2,3)39-30(37)32-23-7-6-11-34(18-23)28(36)22-13-21-15-24(33(4)27(21)26(16-22)38-5)25-14-20-10-12-40-29(20)35(25)17-19-8-9-19/h10,12-16,19,23H,6-9,11,17-18H2,1-5H3,(H,32,37)
• InChIKey: RPMLHYIPVXXGJP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 77.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate (CID 156697288) is tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate is COc1cc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc2cc(-c3cc4ccsc4n3CC3CC3)n(C)c12.

What is the InChIKey of tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is RPMLHYIPVXXGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-31(2,3)39-30(37)32-23-7-6-11-34(18-23)28(36)22-13-21-15-24(33(4)27(21)26(16-22)38-5)25-14-20-10-12-40-29(20)35(25)17-19-8-9-19/h10,12-16,19,23H,6-9,11,17-18H2,1-5H3,(H,32,37).

What are the key properties of tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 562.74 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[6-(cyclopropylmethyl)thieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylindole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 156697288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).