tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate

C28H30N2O4S — CID 25190796

IUPACtert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCCNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C28H30N2O4S/c1-28(2,3)34-27(31)30-25-14-8-7-11-23(25)20-26(30)22-17-15-21(16-18-22)10-9-19-29-35(32,33)24-12-5-4-6-13-24/h4-8,11-18,20,29H,9-10,19H2,1-3H3
InChIKeyZBNPFNJMAUUSGZ-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.00
Rot. Bonds7

About tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate

tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate (PubChem CID 25190796) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate
PubChem CID25190796
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Nametert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCCNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C28H30N2O4S/c1-28(2,3)34-27(31)30-25-14-8-7-11-23(25)20-26(30)22-17-15-21(16-18-22)10-9-19-29-35(32,33)24-12-5-4-6-13-24/h4-8,11-18,20,29H,9-10,19H2,1-3H3
InChIKeyZBNPFNJMAUUSGZ-UHFFFAOYSA-N
XLogP6.00
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate (CID 25190796) is tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(CCCNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate?
The InChIKey is ZBNPFNJMAUUSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-28(2,3)34-27(31)30-25-14-8-7-11-23(25)20-26(30)22-17-15-21(16-18-22)10-9-19-29-35(32,33)24-12-5-4-6-13-24/h4-8,11-18,20,29H,9-10,19H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate?
tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-(benzenesulfonamido)propyl]phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).