tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate

C30H29N3O4S2 — CID 25190799

IUPACtert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCNS(=O)(=O)c3ccc(-c4ccccn4)s3)cc2)cc2ccccc21
InChIInChI=1S/C30H29N3O4S2/c1-30(2,3)37-29(34)33-25-10-5-4-8-23(25)20-26(33)22-13-11-21(12-14-22)17-19-32-39(35,36)28-16-15-27(38-28)24-9-6-7-18-31-24/h4-16,18,20,32H,17,19H2,1-3H3
InChIKeySGIRNEGPFZYLSL-UHFFFAOYSA-N
MW559.71 g/mol
LogP6.74
Rot. Bonds7

About tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate

tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate (PubChem CID 25190799) has the molecular formula C30H29N3O4S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate
PubChem CID25190799
Molecular FormulaC30H29N3O4S2
Molecular Weight559.71 g/mol
Exact Mass559.16
IUPAC Nametert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCNS(=O)(=O)c3ccc(-c4ccccn4)s3)cc2)cc2ccccc21
InChIInChI=1S/C30H29N3O4S2/c1-30(2,3)37-29(34)33-25-10-5-4-8-23(25)20-26(33)22-13-11-21(12-14-22)17-19-32-39(35,36)28-16-15-27(38-28)24-9-6-7-18-31-24/h4-16,18,20,32H,17,19H2,1-3H3
InChIKeySGIRNEGPFZYLSL-UHFFFAOYSA-N
XLogP6.74
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate (CID 25190799) is tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(CCNS(=O)(=O)c3ccc(-c4ccccn4)s3)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate?
The InChIKey is SGIRNEGPFZYLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S2/c1-30(2,3)37-29(34)33-25-10-5-4-8-23(25)20-26(33)22-13-11-21(12-14-22)17-19-32-39(35,36)28-16-15-27(38-28)24-9-6-7-18-31-24/h4-16,18,20,32H,17,19H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate?
tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate has a molecular weight of 559.71 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).