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

C29H30N2O5S — CID 25190853

IUPACtert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCOc1cccc(S(=O)(=O)NC2Cc3ccc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)cc3C2)c1
InChIInChI=1S/C29H30N2O5S/c1-29(2,3)36-28(32)31-26-11-6-5-8-20(26)17-27(31)21-13-12-19-15-23(16-22(19)14-21)30-37(33,34)25-10-7-9-24(18-25)35-4/h5-14,17-18,23,30H,15-16H2,1-4H3
InChIKeyCDXKPTNMOFCZKM-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.55
Rot. Bonds5

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

tert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (PubChem CID 25190853) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
PubChem CID25190853
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Nametert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCOc1cccc(S(=O)(=O)NC2Cc3ccc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)cc3C2)c1
InChIInChI=1S/C29H30N2O5S/c1-29(2,3)36-28(32)31-26-11-6-5-8-20(26)17-27(31)21-13-12-19-15-23(16-22(19)14-21)30-37(33,34)25-10-7-9-24(18-25)35-4/h5-14,17-18,23,30H,15-16H2,1-4H3
InChIKeyCDXKPTNMOFCZKM-UHFFFAOYSA-N
XLogP5.55
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.55
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-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (CID 25190853) is tert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is COc1cccc(S(=O)(=O)NC2Cc3ccc(-c4cc5ccccc5n4C(=O)OC(C)(C)C)cc3C2)c1.
What is the InChIKey of tert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The InChIKey is CDXKPTNMOFCZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-29(2,3)36-28(32)31-26-11-6-5-8-20(26)17-27(31)21-13-12-19-15-23(16-22(19)14-21)30-37(33,34)25-10-7-9-24(18-25)35-4/h5-14,17-18,23,30H,15-16H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
tert-butyl 2-[2-[(3-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 5.55, 5 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-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is sourced from PubChem (CID 25190853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).