[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid

C28H28FN3O4 — CID 155168679

IUPAC[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid
SMILESCOc1ccc(CCN(C(=O)O)C2CCc3cc(/C=C/C(=O)Nc4ccc(F)cc4N)ccc32)cc1
InChIInChI=1S/C28H28FN3O4/c1-36-22-8-2-18(3-9-22)14-15-32(28(34)35)26-12-6-20-16-19(4-10-23(20)26)5-13-27(33)31-25-11-7-21(29)17-24(25)30/h2-5,7-11,13,16-17,26H,6,12,14-15,30H2,1H3,(H,31,33)(H,34,35)/b13-5+
InChIKeyWYACPCGYESEGCA-WLRTZDKTSA-N
MW489.55 g/mol
LogP5.28
Rot. Bonds8

About [5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid

[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid (PubChem CID 155168679) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is [5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid
PubChem CID155168679
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid
SMILESCOc1ccc(CCN(C(=O)O)C2CCc3cc(/C=C/C(=O)Nc4ccc(F)cc4N)ccc32)cc1
InChIInChI=1S/C28H28FN3O4/c1-36-22-8-2-18(3-9-22)14-15-32(28(34)35)26-12-6-20-16-19(4-10-23(20)26)5-13-27(33)31-25-11-7-21(29)17-24(25)30/h2-5,7-11,13,16-17,26H,6,12,14-15,30H2,1H3,(H,31,33)(H,34,35)/b13-5+
InChIKeyWYACPCGYESEGCA-WLRTZDKTSA-N
XLogP5.28
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-[(1S)-1-[3-hydroxypropyl-[2-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 90969801
(E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614328
(E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 118699562
N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 155168303
2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 155168746
(E)-N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7770255
methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837942
3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 173194731
(E)-N-hydroxy-3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614521
methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838896
N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
CID 155181392
(E)-3-(3-aminophenyl)-N-(4-fluoro-2-methoxyphenyl)prop-2-enamide
CID 115343780

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid?
The IUPAC name of [5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid (CID 155168679) is [5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid.
What is the SMILES notation for [5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid?
The canonical SMILES for [5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid is COc1ccc(CCN(C(=O)O)C2CCc3cc(/C=C/C(=O)Nc4ccc(F)cc4N)ccc32)cc1.
What is the InChIKey of [5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid?
The InChIKey is WYACPCGYESEGCA-WLRTZDKTSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-36-22-8-2-18(3-9-22)14-15-32(28(34)35)26-12-6-20-16-19(4-10-23(20)26)5-13-27(33)31-25-11-7-21(29)17-24(25)30/h2-5,7-11,13,16-17,26H,6,12,14-15,30H2,1H3,(H,31,33)(H,34,35)/b13-5+.
What are the key properties of [5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid?
[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid has a molecular weight of 489.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(4-methoxyphenyl)ethyl]carbamic acid is sourced from PubChem (CID 155168679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).