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

C27H29N3O5S — CID 25190865

IUPACtert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1
InChIInChI=1S/C27H29N3O5S/c1-16-25(17(2)35-28-16)36(32,33)29-22-13-18-10-11-20(12-21(18)14-22)24-15-19-8-6-7-9-23(19)30(24)26(31)34-27(3,4)5/h6-12,15,22,29H,13-14H2,1-5H3
InChIKeyRXIFCVQKTVDIHV-UHFFFAOYSA-N
MW507.61 g/mol
LogP5.14
Rot. Bonds4

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

tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (PubChem CID 25190865) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
PubChem CID25190865
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Nametert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1
InChIInChI=1S/C27H29N3O5S/c1-16-25(17(2)35-28-16)36(32,33)29-22-13-18-10-11-20(12-21(18)14-22)24-15-19-8-6-7-9-23(19)30(24)26(31)34-27(3,4)5/h6-12,15,22,29H,13-14H2,1-5H3
InChIKeyRXIFCVQKTVDIHV-UHFFFAOYSA-N
XLogP5.14
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (CID 25190865) is tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is Cc1noc(C)c1S(=O)(=O)NC1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1.
What is the InChIKey of tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The InChIKey is RXIFCVQKTVDIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-16-25(17(2)35-28-16)36(32,33)29-22-13-18-10-11-20(12-21(18)14-22)24-15-19-8-6-7-9-23(19)30(24)26(31)34-27(3,4)5/h6-12,15,22,29H,13-14H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is sourced from PubChem (CID 25190865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).