3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde

C22H24FN3OS — CID 145350098

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde
SMILESCc1c(-c2cccc(C=O)c2)c2cc(SN(C)C)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C22H24FN3OS/c1-15-22(17-6-4-5-16(11-17)14-27)20-12-19(28-25(2)3)7-8-21(20)26(15)13-18(23)9-10-24/h4-9,11-12,14H,10,13,24H2,1-3H3/b18-9-
InChIKeyOOPLGRFATLRWTO-NVMNQCDNSA-N
MW397.52 g/mol
LogP4.81
Rot. Bonds7

About 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde (PubChem CID 145350098) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde
PubChem CID145350098
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde
SMILESCc1c(-c2cccc(C=O)c2)c2cc(SN(C)C)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C22H24FN3OS/c1-15-22(17-6-4-5-16(11-17)14-27)20-12-19(28-25(2)3)7-8-21(20)26(15)13-18(23)9-10-24/h4-9,11-12,14H,10,13,24H2,1-3H3/b18-9-
InChIKeyOOPLGRFATLRWTO-NVMNQCDNSA-N
XLogP4.81
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 145350168
(Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
CID 130340741
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine
CID 145350105
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide
CID 145350122
(Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 142417323
3-fluoro-4-[3-(4-fluorophenyl)-2-methylindol-1-yl]but-2-en-1-amine
CID 155166141
1-(4-amino-2-fluorobut-2-enyl)-N,N,2-trimethyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]indole-5-carboxamide
CID 130302792
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-N,N,2-trimethylindole-5-carboxamide
CID 130302718
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459856
(Z)-4-(5-chloro-2-methyl-3-pyridin-4-ylindol-1-yl)-3-fluorobut-2-en-1-amine
CID 130340808
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-sulfonamide;hydrochloride
CID 137459921

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde (CID 145350098) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde is Cc1c(-c2cccc(C=O)c2)c2cc(SN(C)C)ccc2n1C/C(F)=C/CN.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde?
The InChIKey is OOPLGRFATLRWTO-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-15-22(17-6-4-5-16(11-17)14-27)20-12-19(28-25(2)3)7-8-21(20)26(15)13-18(23)9-10-24/h4-9,11-12,14H,10,13,24H2,1-3H3/b18-9-.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde has a molecular weight of 397.52 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(dimethylaminosulfanyl)-2-methylindol-3-yl]benzaldehyde is sourced from PubChem (CID 145350098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).