tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

C29H27N3O4S — CID 25190854

IUPACtert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2cccc(C#N)c2)C3)cc2ccccc21
InChIInChI=1S/C29H27N3O4S/c1-29(2,3)36-28(33)32-26-10-5-4-8-21(26)17-27(32)22-12-11-20-15-24(16-23(20)14-22)31-37(34,35)25-9-6-7-19(13-25)18-30/h4-14,17,24,31H,15-16H2,1-3H3
InChIKeyBHWGWWTXKOFQPA-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.41
Rot. Bonds4

About tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (PubChem CID 25190854) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
PubChem CID25190854
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Nametert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2cccc(C#N)c2)C3)cc2ccccc21
InChIInChI=1S/C29H27N3O4S/c1-29(2,3)36-28(33)32-26-10-5-4-8-21(26)17-27(32)22-12-11-20-15-24(16-23(20)14-22)31-37(34,35)25-9-6-7-19(13-25)18-30/h4-14,17,24,31H,15-16H2,1-3H3
InChIKeyBHWGWWTXKOFQPA-UHFFFAOYSA-N
XLogP5.41
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (CID 25190854) is tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2cccc(C#N)c2)C3)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The InChIKey is BHWGWWTXKOFQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-29(2,3)36-28(33)32-26-10-5-4-8-21(26)17-27(32)22-12-11-20-15-24(16-23(20)14-22)31-37(34,35)25-9-6-7-19(13-25)18-30/h4-14,17,24,31H,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(3-cyanophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is sourced from PubChem (CID 25190854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).