benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

C37H35F2N3O5 — CID 146486259

IUPACbenzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc13)C2
InChIInChI=1S/C37H35F2N3O5/c1-45-35(43)26-18-37(19-26)16-25(17-37)33-28-15-31-24(20-40-42(31)36(44)47-21-22-5-3-2-4-6-22)13-32(28)41(27-7-8-29(38)30(39)14-27)34(33)23-9-11-46-12-10-23/h2-8,13-15,20,23,25-26H,9-12,16-19,21H2,1H3
InChIKeyIEBSBKODASGYSD-UHFFFAOYSA-N
MW639.70 g/mol
LogP7.78
Rot. Bonds6

About benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486259) has the molecular formula C37H35F2N3O5 and a molecular weight of 639.70 g/mol. Its IUPAC name is benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146486259
Molecular FormulaC37H35F2N3O5
Molecular Weight639.70 g/mol
Exact Mass639.25
IUPAC Namebenzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc13)C2
InChIInChI=1S/C37H35F2N3O5/c1-45-35(43)26-18-37(19-26)16-25(17-37)33-28-15-31-24(20-40-42(31)36(44)47-21-22-5-3-2-4-6-22)13-32(28)41(27-7-8-29(38)30(39)14-27)34(33)23-9-11-46-12-10-23/h2-8,13-15,20,23,25-26H,9-12,16-19,21H2,1H3
InChIKeyIEBSBKODASGYSD-UHFFFAOYSA-N
XLogP7.78
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (CID 146486259) is benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is COC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(C(=O)OCc5ccccc5)c4cc13)C2.
What is the InChIKey of benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is IEBSBKODASGYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F2N3O5/c1-45-35(43)26-18-37(19-26)16-25(17-37)33-28-15-31-24(20-40-42(31)36(44)47-21-22-5-3-2-4-6-22)13-32(28)41(27-7-8-29(38)30(39)14-27)34(33)23-9-11-46-12-10-23/h2-8,13-15,20,23,25-26H,9-12,16-19,21H2,1H3.
What are the key properties of benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 639.70 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(3,4-difluorophenyl)-7-(2-methoxycarbonylspiro[3.3]heptan-6-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).