tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate

C19H26BrN3O3S — CID 10575759

About tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate

tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate (PubChem CID 10575759) has the molecular formula C19H26BrN3O3S and a molecular weight of 456.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate
• PubChem CID: 10575759
• Molecular Formula: C19H26BrN3O3S
• Molecular Weight: 456.41 g/mol
• Exact Mass: 455.09
• IUPAC Name: tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate
• SMILES: CSC[C@@H](NC(=O)OC(C)(C)C)[C@@H]1c2[nH]c3cc(Br)ccc3c2CCN1O
• InChI: InChI=1S/C19H26BrN3O3S/c1-19(2,3)26-18(24)22-15(10-27-4)17-16-13(7-8-23(17)25)12-6-5-11(20)9-14(12)21-16/h5-6,9,15,17,21,25H,7-8,10H2,1-4H3,(H,22,24)/t15-,17-/m1/s1
• InChIKey: OROUHSQEVGVBCO-NVXWUHKLSA-N
• XLogP: 4.48
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate (CID 10575759) is tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate is CSC[C@@H](NC(=O)OC(C)(C)C)[C@@H]1c2[nH]c3cc(Br)ccc3c2CCN1O.

What is the InChIKey of tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate?

The InChIKey is OROUHSQEVGVBCO-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H26BrN3O3S/c1-19(2,3)26-18(24)22-15(10-27-4)17-16-13(7-8-23(17)25)12-6-5-11(20)9-14(12)21-16/h5-6,9,15,17,21,25H,7-8,10H2,1-4H3,(H,22,24)/t15-,17-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate?

tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate has a molecular weight of 456.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate is sourced from PubChem (CID 10575759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).