tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

C27H30FN3O2 — CID 146521976

IUPACtert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCc1cc(-n2c(C(C)C)c(C3CC3)c3cc4c(cnn4C(=O)OC(C)(C)C)cc32)ccc1F
InChIInChI=1S/C27H30FN3O2/c1-15(2)25-24(17-7-8-17)20-13-22-18(14-29-31(22)26(32)33-27(4,5)6)12-23(20)30(25)19-9-10-21(28)16(3)11-19/h9-15,17H,7-8H2,1-6H3
InChIKeyBLMRTBJFXQFWCR-UHFFFAOYSA-N
MW447.55 g/mol
LogP7.21
Rot. Bonds3

About tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate

tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146521976) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146521976
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Nametert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
SMILESCc1cc(-n2c(C(C)C)c(C3CC3)c3cc4c(cnn4C(=O)OC(C)(C)C)cc32)ccc1F
InChIInChI=1S/C27H30FN3O2/c1-15(2)25-24(17-7-8-17)20-13-22-18(14-29-31(22)26(32)33-27(4,5)6)12-23(20)30(25)19-9-10-21(28)16(3)11-19/h9-15,17H,7-8H2,1-6H3
InChIKeyBLMRTBJFXQFWCR-UHFFFAOYSA-N
XLogP7.21
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (CID 146521976) is tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is Cc1cc(-n2c(C(C)C)c(C3CC3)c3cc4c(cnn4C(=O)OC(C)(C)C)cc32)ccc1F.
What is the InChIKey of tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is BLMRTBJFXQFWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-15(2)25-24(17-7-8-17)20-13-22-18(14-29-31(22)26(32)33-27(4,5)6)12-23(20)30(25)19-9-10-21(28)16(3)11-19/h9-15,17H,7-8H2,1-6H3.
What are the key properties of tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-cyclopropyl-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146521976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).