benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

C28H22F2IN3O3 — CID 146486222

IUPACbenzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)c(F)c1
InChIInChI=1S/C28H22F2IN3O3/c29-22-7-6-20(13-23(22)30)33-25-12-19-15-32-34(28(35)37-16-17-4-2-1-3-5-17)24(19)14-21(25)26(31)27(33)18-8-10-36-11-9-18/h1-7,12-15,18H,8-11,16H2
InChIKeyZMJDNQNOYBXUHY-UHFFFAOYSA-N
MW613.40 g/mol
LogP6.94
Rot. Bonds4

About benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486222) has the molecular formula C28H22F2IN3O3 and a molecular weight of 613.40 g/mol. Its IUPAC name is benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486222
Molecular FormulaC28H22F2IN3O3
Molecular Weight613.40 g/mol
Exact Mass613.07
IUPAC Namebenzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)c(F)c1
InChIInChI=1S/C28H22F2IN3O3/c29-22-7-6-20(13-23(22)30)33-25-12-19-15-32-34(28(35)37-16-17-4-2-1-3-5-17)24(19)14-21(25)26(31)27(33)18-8-10-36-11-9-18/h1-7,12-15,18H,8-11,16H2
InChIKeyZMJDNQNOYBXUHY-UHFFFAOYSA-N
XLogP6.94
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.40
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (CID 146486222) is benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is O=C(OCc1ccccc1)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)c(F)c1.
What is the InChIKey of benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is ZMJDNQNOYBXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2IN3O3/c29-22-7-6-20(13-23(22)30)33-25-12-19-15-32-34(28(35)37-16-17-4-2-1-3-5-17)24(19)14-21(25)26(31)27(33)18-8-10-36-11-9-18/h1-7,12-15,18H,8-11,16H2.
What are the key properties of benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(3,4-difluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 613.40 g/mol, XLogP of 6.94, 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)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).