benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

C28H23F2N3O3 — CID 146486338

IUPACbenzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ncc2cc3c(cc(C4CCOCC4)n3-c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C28H23F2N3O3/c29-23-7-6-22(15-24(23)30)32-25(19-8-10-35-11-9-19)12-20-13-27-21(14-26(20)32)16-31-33(27)28(34)36-17-18-4-2-1-3-5-18/h1-7,12-16,19H,8-11,17H2
InChIKeySKQRWSGBPBGGQS-UHFFFAOYSA-N
MW487.51 g/mol
LogP6.34
Rot. Bonds4

About benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486338) has the molecular formula C28H23F2N3O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486338
Molecular FormulaC28H23F2N3O3
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Namebenzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ncc2cc3c(cc(C4CCOCC4)n3-c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C28H23F2N3O3/c29-23-7-6-22(15-24(23)30)32-25(19-8-10-35-11-9-19)12-20-13-27-21(14-26(20)32)16-31-33(27)28(34)36-17-18-4-2-1-3-5-18/h1-7,12-16,19H,8-11,17H2
InChIKeySKQRWSGBPBGGQS-UHFFFAOYSA-N
XLogP6.34
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (CID 146486338) is benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is O=C(OCc1ccccc1)n1ncc2cc3c(cc(C4CCOCC4)n3-c3ccc(F)c(F)c3)cc21.
What is the InChIKey of benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is SKQRWSGBPBGGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O3/c29-23-7-6-22(15-24(23)30)32-25(19-8-10-35-11-9-19)12-20-13-27-21(14-26(20)32)16-31-33(27)28(34)36-17-18-4-2-1-3-5-18/h1-7,12-16,19H,8-11,17H2.
What are the key properties of benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(3,4-difluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).