tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate

C25H29NO5S — CID 175092892

IUPACtert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCc2cc3ccc(OCc4ccc(S(C)(=O)=O)cc4)cc3n21
InChIInChI=1S/C25H29NO5S/c1-25(2,3)31-24(27)14-20-9-8-19-13-18-7-10-21(15-23(18)26(19)20)30-16-17-5-11-22(12-6-17)32(4,28)29/h5-7,10-13,15,20H,8-9,14,16H2,1-4H3
InChIKeyOBKLAYMVAXDYHB-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.84
Rot. Bonds6

About tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate

tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate (PubChem CID 175092892) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
PubChem CID175092892
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Nametert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCc2cc3ccc(OCc4ccc(S(C)(=O)=O)cc4)cc3n21
InChIInChI=1S/C25H29NO5S/c1-25(2,3)31-24(27)14-20-9-8-19-13-18-7-10-21(15-23(18)26(19)20)30-16-17-5-11-22(12-6-17)32(4,28)29/h5-7,10-13,15,20H,8-9,14,16H2,1-4H3
InChIKeyOBKLAYMVAXDYHB-UHFFFAOYSA-N
XLogP4.84
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate (CID 175092892) is tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate is CC(C)(C)OC(=O)CC1CCc2cc3ccc(OCc4ccc(S(C)(=O)=O)cc4)cc3n21.
What is the InChIKey of tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
The InChIKey is OBKLAYMVAXDYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-25(2,3)31-24(27)14-20-9-8-19-13-18-7-10-21(15-23(18)26(19)20)30-16-17-5-11-22(12-6-17)32(4,28)29/h5-7,10-13,15,20H,8-9,14,16H2,1-4H3.
What are the key properties of tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate has a molecular weight of 455.58 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate is sourced from PubChem (CID 175092892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).