benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

C35H34FN3O5 — CID 146522220

IUPACbenzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)C1(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3C)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)CC1
InChIInChI=1S/C35H34FN3O5/c1-22-16-26(36)8-9-29(22)38-31-17-25-20-37-39(34(41)44-21-23-6-4-3-5-7-23)30(25)18-27(31)28(19-35(12-13-35)33(40)42-2)32(38)24-10-14-43-15-11-24/h3-9,16-18,20,24H,10-15,19,21H2,1-2H3
InChIKeyHYYRMAJNJQSRST-UHFFFAOYSA-N
MW595.67 g/mol
LogP7.00
Rot. Bonds7

About benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate

benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146522220) has the molecular formula C35H34FN3O5 and a molecular weight of 595.67 g/mol. Its IUPAC name is benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146522220
Molecular FormulaC35H34FN3O5
Molecular Weight595.67 g/mol
Exact Mass595.25
IUPAC Namebenzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)C1(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3C)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)CC1
InChIInChI=1S/C35H34FN3O5/c1-22-16-26(36)8-9-29(22)38-31-17-25-20-37-39(34(41)44-21-23-6-4-3-5-7-23)30(25)18-27(31)28(19-35(12-13-35)33(40)42-2)32(38)24-10-14-43-15-11-24/h3-9,16-18,20,24H,10-15,19,21H2,1-2H3
InChIKeyHYYRMAJNJQSRST-UHFFFAOYSA-N
XLogP7.00
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate (CID 146522220) is benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is COC(=O)C1(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3C)c3cc4cnn(C(=O)OCc5ccccc5)c4cc23)CC1.
What is the InChIKey of benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is HYYRMAJNJQSRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O5/c1-22-16-26(36)8-9-29(22)38-31-17-25-20-37-39(34(41)44-21-23-6-4-3-5-7-23)30(25)18-27(31)28(19-35(12-13-35)33(40)42-2)32(38)24-10-14-43-15-11-24/h3-9,16-18,20,24H,10-15,19,21H2,1-2H3.
What are the key properties of benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 595.67 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-fluoro-2-methylphenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-(oxan-4-yl)pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146522220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).