N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide

C31H37N5O3S2 — CID 67691837

About N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide (PubChem CID 67691837) has the molecular formula C31H37N5O3S2 and a molecular weight of 591.80 g/mol. Its IUPAC name is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide
• PubChem CID: 67691837
• Molecular Formula: C31H37N5O3S2
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.23
• IUPAC Name: N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide
• SMILES: CCCCCc1cnc(N(c2ccc(CCNCC(O)c3cccnc3)cc2)S(=O)(=O)c2ccc3c(c2)CCN3)s1
• InChI: InChI=1S/C31H37N5O3S2/c1-2-3-4-7-27-21-35-31(40-27)36(41(38,39)28-12-13-29-24(19-28)15-18-34-29)26-10-8-23(9-11-26)14-17-33-22-30(37)25-6-5-16-32-20-25/h5-6,8-13,16,19-21,30,33-34,37H,2-4,7,14-15,17-18,22H2,1H3
• InChIKey: MTCPUMXCLJRFIK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide?

The IUPAC name of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide (CID 67691837) is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide.

What is the SMILES notation for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide?

The canonical SMILES for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide is CCCCCc1cnc(N(c2ccc(CCNCC(O)c3cccnc3)cc2)S(=O)(=O)c2ccc3c(c2)CCN3)s1.

What is the InChIKey of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide?

The InChIKey is MTCPUMXCLJRFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S2/c1-2-3-4-7-27-21-35-31(40-27)36(41(38,39)28-12-13-29-24(19-28)15-18-34-29)26-10-8-23(9-11-26)14-17-33-22-30(37)25-6-5-16-32-20-25/h5-6,8-13,16,19-21,30,33-34,37H,2-4,7,14-15,17-18,22H2,1H3.

What are the key properties of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide?

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide has a molecular weight of 591.80 g/mol, XLogP of 5.63, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-N-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide is sourced from PubChem (CID 67691837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).