ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate

C21H20FN3O3 — CID 58159589

IUPACethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1Cc2c(n(C(=O)Nc3ccc(F)cc3)c3ccc(C)cc23)C1
InChIInChI=1S/C21H20FN3O3/c1-3-28-21(27)24-11-17-16-10-13(2)4-9-18(16)25(19(17)12-24)20(26)23-15-7-5-14(22)6-8-15/h4-10H,3,11-12H2,1-2H3,(H,23,26)
InChIKeyYACMYTQJIMZKME-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.64
Rot. Bonds2

About ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate

ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate (PubChem CID 58159589) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate
PubChem CID58159589
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Nameethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1Cc2c(n(C(=O)Nc3ccc(F)cc3)c3ccc(C)cc23)C1
InChIInChI=1S/C21H20FN3O3/c1-3-28-21(27)24-11-17-16-10-13(2)4-9-18(16)25(19(17)12-24)20(26)23-15-7-5-14(22)6-8-15/h4-10H,3,11-12H2,1-2H3,(H,23,26)
InChIKeyYACMYTQJIMZKME-UHFFFAOYSA-N
XLogP4.64
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate (CID 58159589) is ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate is CCOC(=O)N1Cc2c(n(C(=O)Nc3ccc(F)cc3)c3ccc(C)cc23)C1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate?
The InChIKey is YACMYTQJIMZKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-3-28-21(27)24-11-17-16-10-13(2)4-9-18(16)25(19(17)12-24)20(26)23-15-7-5-14(22)6-8-15/h4-10H,3,11-12H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate?
ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)carbamoyl]-7-methyl-1,3-dihydropyrrolo[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 58159589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).