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

C27H30F3N3O4S — CID 66730658

IUPACtert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl(1,1,1-trifluoropropan-2-yl)sulfamoyl]-2-pyridinyl]indole-1-carboxylate
SMILESC=CCN(C(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
InChIKeyAEZPYQBBZKAHOP-UHFFFAOYSA-N
MW549.62 g/mol
LogP6.49
Rot. Bonds7

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

tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl(1,1,1-trifluoropropan-2-yl)sulfamoyl]-2-pyridinyl]indole-1-carboxylate (PubChem CID 66730658) 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(1,1,1-trifluoropropan-2-yl)sulfamoyl]-2-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl(1,1,1-trifluoropropan-2-yl)sulfamoyl]-2-pyridinyl]indole-1-carboxylate
PubChem CID66730658
Molecular FormulaC27H30F3N3O4S
Molecular Weight549.62 g/mol
Exact Mass549.19
IUPAC Nametert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl(1,1,1-trifluoropropan-2-yl)sulfamoyl]-2-pyridinyl]indole-1-carboxylate
SMILESC=CCN(C(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
InChIKeyAEZPYQBBZKAHOP-UHFFFAOYSA-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'}

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Related Compounds

CID 46937631
CID 46937631
CID 46938198
CID 46938198
CID 66730741
CID 66730741
CID 66731074
CID 66731074
CID 66731231
CID 66731231
CID 66731397
CID 66731397
CID 66798227
CID 66798227
CID 44388986
CID 44388986
CID 52949729
CID 52949729
CID 155544327
CID 155544327
CID 146545829
CID 146545829
CID 16741843
CID 16741843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl(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(1,1,1-trifluoropropan-2-yl)sulfamoyl]-2-pyridinyl]indole-1-carboxylate (CID 66730658) is tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl(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(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(1,1,1-trifluoropropan-2-yl)sulfamoyl]-2-pyridinyl]indole-1-carboxylate is C=CCN(C(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(1,1,1-trifluoropropan-2-yl)sulfamoyl]-2-pyridinyl]indole-1-carboxylate?
The InChIKey is AEZPYQBBZKAHOP-UHFFFAOYSA-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.
What are the key properties of tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl(1,1,1-trifluoropropan-2-yl)sulfamoyl]-2-pyridinyl]indole-1-carboxylate?
tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl(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(1,1,1-trifluoropropan-2-yl)sulfamoyl]-2-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 66730658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).