tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

C29H30N2O4S — CID 25190849

IUPACtert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NC2Cc3ccc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)cc3C2)cc1
InChIInChI=1S/C29H30N2O4S/c1-19-9-13-25(14-10-19)36(33,34)30-24-16-20-11-12-22(15-23(20)17-24)27-18-21-7-5-6-8-26(21)31(27)28(32)35-29(2,3)4/h5-15,18,24,30H,16-17H2,1-4H3
InChIKeySSQVZKYSPZQBIV-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.85
Rot. Bonds4

About tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (PubChem CID 25190849) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
PubChem CID25190849
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Nametert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NC2Cc3ccc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)cc3C2)cc1
InChIInChI=1S/C29H30N2O4S/c1-19-9-13-25(14-10-19)36(33,34)30-24-16-20-11-12-22(15-23(20)17-24)27-18-21-7-5-6-8-26(21)31(27)28(32)35-29(2,3)4/h5-15,18,24,30H,16-17H2,1-4H3
InChIKeySSQVZKYSPZQBIV-UHFFFAOYSA-N
XLogP5.85
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (CID 25190849) is tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is Cc1ccc(S(=O)(=O)NC2Cc3ccc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)cc3C2)cc1.
What is the InChIKey of tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The InChIKey is SSQVZKYSPZQBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-19-9-13-25(14-10-19)36(33,34)30-24-16-20-11-12-22(15-23(20)17-24)27-18-21-7-5-6-8-26(21)31(27)28(32)35-29(2,3)4/h5-15,18,24,30H,16-17H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is sourced from PubChem (CID 25190849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).