(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane

C32H35FN2O3S — CID 143773437

IUPAC(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane
SMILESC/C=C\C=C(/C(C)=O)c1c(C(C)=O)n(Cc2cc3ccccc3nc2C)c2cc(F)ccc12.CC(C)S(C)=O
InChIInChI=1S/C28H25FN2O2.C4H10OS/c1-5-6-10-23(18(3)32)27-24-13-12-22(29)15-26(24)31(28(27)19(4)33)16-21-14-20-9-7-8-11-25(20)30-17(21)2;1-4(2)6(3)5/h5-15H,16H2,1-4H3;4H,1-3H3/b6-5-,23-10+;
InChIKeyZFXVWLQXNJYFPN-SJQSUHOISA-N
MW546.71 g/mol
LogP7.21
Rot. Bonds7

About (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane

(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane (PubChem CID 143773437) has the molecular formula C32H35FN2O3S and a molecular weight of 546.71 g/mol. Its IUPAC name is (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane.

Molecular Properties

Compound Name(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane
PubChem CID143773437
Molecular FormulaC32H35FN2O3S
Molecular Weight546.71 g/mol
Exact Mass546.24
IUPAC Name(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane
SMILESC/C=C\C=C(/C(C)=O)c1c(C(C)=O)n(Cc2cc3ccccc3nc2C)c2cc(F)ccc12.CC(C)S(C)=O
InChIInChI=1S/C28H25FN2O2.C4H10OS/c1-5-6-10-23(18(3)32)27-24-13-12-22(29)15-26(24)31(28(27)19(4)33)16-21-14-20-9-7-8-11-25(20)30-17(21)2;1-4(2)6(3)5/h5-15H,16H2,1-4H3;4H,1-3H3/b6-5-,23-10+;
InChIKeyZFXVWLQXNJYFPN-SJQSUHOISA-N
XLogP7.21
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane with MolForge

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Launch Full Analysis

Related Compounds

(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one
CID 143773438
6-fluoro-5-methyl-3-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]indole-2-carboxylic acid;methane
CID 143774081
3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
CID 58240889
1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone
CID 143715950
3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one
CID 143773526
3-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methylquinoline
CID 143380656
(2-chloroquinolin-3-yl)methyl (2R)-2-(4-fluorophenoxy)propanoate
CID 9487283
(2-chloroquinolin-3-yl)methyl (2S)-2-(4-fluorophenoxy)propanoate
CID 9487282
1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone
CID 58240863
2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
CID 22627306
naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate
CID 4732123
1-[(2-chloroquinolin-3-yl)methyl]-N-ethyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxamide
CID 59490930

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane?
The IUPAC name of (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane (CID 143773437) is (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane.
What is the SMILES notation for (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane?
The canonical SMILES for (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane is C/C=C\C=C(/C(C)=O)c1c(C(C)=O)n(Cc2cc3ccccc3nc2C)c2cc(F)ccc12.CC(C)S(C)=O.
What is the InChIKey of (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane?
The InChIKey is ZFXVWLQXNJYFPN-SJQSUHOISA-N. The full InChI is InChI=1S/C28H25FN2O2.C4H10OS/c1-5-6-10-23(18(3)32)27-24-13-12-22(29)15-26(24)31(28(27)19(4)33)16-21-14-20-9-7-8-11-25(20)30-17(21)2;1-4(2)6(3)5/h5-15H,16H2,1-4H3;4H,1-3H3/b6-5-,23-10+;.
What are the key properties of (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane?
(3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane has a molecular weight of 546.71 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-[2-acetyl-6-fluoro-1-[(2-methylquinolin-3-yl)methyl]indol-3-yl]hepta-3,5-dien-2-one;2-methylsulfinylpropane is sourced from PubChem (CID 143773437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).