[(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid

C30H32N6O4S — CID 166709551

About [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid

[(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 166709551) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid
• PubChem CID: 166709551
• Molecular Formula: C30H32N6O4S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.22
• IUPAC Name: [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid
• SMILES: COc1cc(C(=O)N2CCC[C@@H](NC(=O)O)C2)cc2sc(-c3cc4ccccc4n3CC3CC3)c(CCN=[N+]=[N-])c12
• InChI: InChI=1S/C30H32N6O4S/c1-40-25-14-20(29(37)35-12-4-6-21(17-35)33-30(38)39)15-26-27(25)22(10-11-32-34-31)28(41-26)24-13-19-5-2-3-7-23(19)36(24)16-18-8-9-18/h2-3,5,7,13-15,18,21,33H,4,6,8-12,16-17H2,1H3,(H,38,39)/t21-/m1/s1
• InChIKey: CXHRSHBIDOCAGF-OAQYLSRUSA-N
• XLogP: 6.67
• TPSA: 132.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid?

The IUPAC name of [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid (CID 166709551) is [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid?

The canonical SMILES for [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid is COc1cc(C(=O)N2CCC[C@@H](NC(=O)O)C2)cc2sc(-c3cc4ccccc4n3CC3CC3)c(CCN=[N+]=[N-])c12.

What is the InChIKey of [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid?

The InChIKey is CXHRSHBIDOCAGF-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-40-25-14-20(29(37)35-12-4-6-21(17-35)33-30(38)39)15-26-27(25)22(10-11-32-34-31)28(41-26)24-13-19-5-2-3-7-23(19)36(24)16-18-8-9-18/h2-3,5,7,13-15,18,21,33H,4,6,8-12,16-17H2,1H3,(H,38,39)/t21-/m1/s1.

What are the key properties of [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid?

[(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 572.69 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 166709551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).