tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C28H33N3O5S — CID 59316069

About tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 59316069) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
• PubChem CID: 59316069
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
• SMILES: CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCc5ccccc5C4)ccc31)CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C28H33N3O5S/c1-5-37(34,35)31-24-11-10-20(26(32)29-14-12-19-8-6-7-9-21(19)17-29)16-22(24)23-18-30(15-13-25(23)31)27(33)36-28(2,3)4/h6-11,16H,5,12-15,17-18H2,1-4H3
• InChIKey: IYOHKAGDPPKVEL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 88.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The IUPAC name of tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 59316069) is tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

What is the SMILES notation for tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The canonical SMILES for tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCc5ccccc5C4)ccc31)CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The InChIKey is IYOHKAGDPPKVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-5-37(34,35)31-24-11-10-20(26(32)29-14-12-19-8-6-7-9-21(19)17-29)16-22(24)23-18-30(15-13-25(23)31)27(33)36-28(2,3)4/h6-11,16H,5,12-15,17-18H2,1-4H3.

What are the key properties of tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 59316069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).