(4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C32H36ClN3O6S — CID 91302278

About (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 91302278) has the molecular formula C32H36ClN3O6S and a molecular weight of 626.18 g/mol. Its IUPAC name is (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 91302278
• Molecular Formula: C32H36ClN3O6S
• Molecular Weight: 626.18 g/mol
• Exact Mass: 625.20
• IUPAC Name: (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC(=O)CNS(O)(O)C(C)C)cc2)cc1
• InChI: InChI=1S/C32H36ClN3O6S/c1-4-21-5-10-26(11-6-21)42-32(38)36-16-15-27-28-17-23(33)9-14-29(28)35-30(27)31(36)22-7-12-25(13-8-22)41-19-24(37)18-34-43(39,40)20(2)3/h5-14,17,20,31,34-35,39-40H,4,15-16,18-19H2,1-3H3
• InChIKey: ALHHMUZLIIGCBE-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 124.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.18
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 91302278) is (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC(=O)CNS(O)(O)C(C)C)cc2)cc1.

What is the InChIKey of (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is ALHHMUZLIIGCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O6S/c1-4-21-5-10-26(11-6-21)42-32(38)36-16-15-27-28-17-23(33)9-14-29(28)35-30(27)31(36)22-7-12-25(13-8-22)41-19-24(37)18-34-43(39,40)20(2)3/h5-14,17,20,31,34-35,39-40H,4,15-16,18-19H2,1-3H3.

What are the key properties of (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 626.18 g/mol, XLogP of 7.14, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethylphenyl) 6-chloro-1-[4-[3-[[dihydroxy(propan-2-yl)-λ4-sulfanyl]amino]-2-oxopropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 91302278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).