(3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one

About (3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one

(3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one (PubChem CID 58567523) has the molecular formula C28H21F2N5O3 and a molecular weight of 513.50 g/mol. Its IUPAC name is (3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name	(3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
PubChem CID	58567523
Molecular Formula	C28H21F2N5O3
Molecular Weight	513.50 g/mol
Exact Mass	513.16
IUPAC Name	(3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
SMILES	O=C1Nc2cc(/C=C/CCC(=O)c3nccn(Cc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1cnc[nH]1
InChI	InChI=1S/C28H21F2N5O3/c29-22-8-6-18(11-23(22)30)15-35-10-9-32-26(28(35)38)25(36)4-2-1-3-17-5-7-20-21(13-19-14-31-16-33-19)27(37)34-24(20)12-17/h1,3,5-14,16H,2,4,15H2,(H,31,33)(H,34,37)/b3-1+,21-13-
InChIKey	AJLJUYWIFVNWQN-NDCMCIBXSA-N
XLogP	4.46
TPSA	109.74 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?

The IUPAC name of (3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one (CID 58567523) is (3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one.

What is the SMILES notation for (3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?

The canonical SMILES for (3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one is O=C1Nc2cc(/C=C/CCC(=O)c3nccn(Cc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1cnc[nH]1.

What is the InChIKey of (3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?

The InChIKey is AJLJUYWIFVNWQN-NDCMCIBXSA-N. The full InChI is InChI=1S/C28H21F2N5O3/c29-22-8-6-18(11-23(22)30)15-35-10-9-32-26(28(35)38)25(36)4-2-1-3-17-5-7-20-21(13-19-14-31-16-33-19)27(37)34-24(20)12-17/h1,3,5-14,16H,2,4,15H2,(H,31,33)(H,34,37)/b3-1+,21-13-.

What are the key properties of (3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?

(3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one has a molecular weight of 513.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 58567523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).