ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate

C29H33FN4O3 — CID 143686845

IUPACethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCC.CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cnccc2n1Cc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C27H27FN4O3.C2H6/c1-5-35-27(34)25-24(30-22-10-9-17(2)13-21(22)28)20-15-29-12-11-23(20)32(25)16-18-7-6-8-19(14-18)26(33)31(3)4;1-2/h6-15,30H,5,16H2,1-4H3;1-2H3
InChIKeyILSMTQVIAHWQGF-UHFFFAOYSA-N
MW504.61 g/mol
LogP6.18
Rot. Bonds7

About ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate

ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 143686845) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate
PubChem CID143686845
Molecular FormulaC29H33FN4O3
Molecular Weight504.61 g/mol
Exact Mass504.25
IUPAC Nameethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCC.CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cnccc2n1Cc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C27H27FN4O3.C2H6/c1-5-35-27(34)25-24(30-22-10-9-17(2)13-21(22)28)20-15-29-12-11-23(20)32(25)16-18-7-6-8-19(14-18)26(33)31(3)4;1-2/h6-15,30H,5,16H2,1-4H3;1-2H3
InChIKeyILSMTQVIAHWQGF-UHFFFAOYSA-N
XLogP6.18
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate?
The IUPAC name of ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate (CID 143686845) is ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate is CC.CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cnccc2n1Cc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate?
The InChIKey is ILSMTQVIAHWQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3.C2H6/c1-5-35-27(34)25-24(30-22-10-9-17(2)13-21(22)28)20-15-29-12-11-23(20)32(25)16-18-7-6-8-19(14-18)26(33)31(3)4;1-2/h6-15,30H,5,16H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate?
ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 143686845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).