ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate

C19H19F3N2O4 — CID 57337089

IUPACethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)C(F)(F)F)Cc2cc(OC)ccc2/C1=C1/C=NCC1
InChIInChI=1S/C19H19F3N2O4/c1-3-28-17(26)18(24-16(25)19(20,21)22)9-12-8-13(27-2)4-5-14(12)15(18)11-6-7-23-10-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,24,25)/b15-11-
InChIKeySTENBIRDXBSLJO-PTNGSMBKSA-N
MW396.37 g/mol
LogP2.46
Rot. Bonds4

About ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate

ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate (PubChem CID 57337089) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate
PubChem CID57337089
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Nameethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)C(F)(F)F)Cc2cc(OC)ccc2/C1=C1/C=NCC1
InChIInChI=1S/C19H19F3N2O4/c1-3-28-17(26)18(24-16(25)19(20,21)22)9-12-8-13(27-2)4-5-14(12)15(18)11-6-7-23-10-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,24,25)/b15-11-
InChIKeySTENBIRDXBSLJO-PTNGSMBKSA-N
XLogP2.46
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate?
The IUPAC name of ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate (CID 57337089) is ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate is CCOC(=O)C1(NC(=O)C(F)(F)F)Cc2cc(OC)ccc2/C1=C1/C=NCC1.
What is the InChIKey of ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate?
The InChIKey is STENBIRDXBSLJO-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-3-28-17(26)18(24-16(25)19(20,21)22)9-12-8-13(27-2)4-5-14(12)15(18)11-6-7-23-10-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,24,25)/b15-11-.
What are the key properties of ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate?
ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate has a molecular weight of 396.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-(2,3-dihydropyrrol-4-ylidene)-6-methoxy-2-[(2,2,2-trifluoroacetyl)amino]-1H-indene-2-carboxylate is sourced from PubChem (CID 57337089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).