tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate

C27H30F3N3O4S — CID 66730659

IUPACtert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate
SMILESC=CCN([C@@H](C)C(F)(F)F)S(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C27H30F3N3O4S/c1-6-13-32(17(2)27(28,29)30)38(35,36)21-11-12-22(31-16-21)24-15-20-10-9-19(18-7-8-18)14-23(20)33(24)25(34)37-26(3,4)5/h6,9-12,14-18H,1,7-8,13H2,2-5H3/t17-/m0/s1
InChIKeyAEZPYQBBZKAHOP-KRWDZBQOSA-N
MW549.62 g/mol
LogP6.49
Rot. Bonds7

About tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate

tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate (PubChem CID 66730659) has the molecular formula C27H30F3N3O4S and a molecular weight of 549.62 g/mol. Its IUPAC name is tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate
PubChem CID66730659
Molecular FormulaC27H30F3N3O4S
Molecular Weight549.62 g/mol
Exact Mass549.19
IUPAC Nametert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate
SMILESC=CCN([C@@H](C)C(F)(F)F)S(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C27H30F3N3O4S/c1-6-13-32(17(2)27(28,29)30)38(35,36)21-11-12-22(31-16-21)24-15-20-10-9-19(18-7-8-18)14-23(20)33(24)25(34)37-26(3,4)5/h6,9-12,14-18H,1,7-8,13H2,2-5H3/t17-/m0/s1
InChIKeyAEZPYQBBZKAHOP-KRWDZBQOSA-N
XLogP6.49
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate (CID 66730659) is tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate is C=CCN([C@@H](C)C(F)(F)F)S(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate?
The InChIKey is AEZPYQBBZKAHOP-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30F3N3O4S/c1-6-13-32(17(2)27(28,29)30)38(35,36)21-11-12-22(31-16-21)24-15-20-10-9-19(18-7-8-18)14-23(20)33(24)25(34)37-26(3,4)5/h6,9-12,14-18H,1,7-8,13H2,2-5H3/t17-/m0/s1.
What are the key properties of tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate?
tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate has a molecular weight of 549.62 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 66730659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).