6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one

C24H22FN3O2 — CID 66998061

IUPAC6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
SMILESCN(C)/C=C/C(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(C)c1n2C
InChIInChI=1S/C24H22FN3O2/c1-26(2)12-11-22(29)16-7-10-21-19(13-16)20-14-18(15-5-8-17(25)9-6-15)24(30)28(4)23(20)27(21)3/h5-14H,1-4H3/b12-11+
InChIKeyNNLDRTRYSGIWGA-VAWYXSNFSA-N
MW403.46 g/mol
LogP4.09
Rot. Bonds4

About 6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one

6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one (PubChem CID 66998061) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one.

Molecular Properties

Compound Name6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
PubChem CID66998061
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
SMILESCN(C)/C=C/C(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(C)c1n2C
InChIInChI=1S/C24H22FN3O2/c1-26(2)12-11-22(29)16-7-10-21-19(13-16)20-14-18(15-5-8-17(25)9-6-15)24(30)28(4)23(20)27(21)3/h5-14H,1-4H3/b12-11+
InChIKeyNNLDRTRYSGIWGA-VAWYXSNFSA-N
XLogP4.09
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorobenzyl)-2,3-dimethyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide
CID 71075321
3,6-Diacetyl-9-ethylcarbazole
CID 622083
3-[(4-Fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indol-4-one
CID 1834196
1-Benzyl-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indole
CID 16025869
N-Ethyl-1-[(4-fluorophenyl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 20940223
(9-pentyl-9H-carbazol-3-yl)(piperidin-1-yl)methanone
CID 46871949
(4-methylpiperazin-1-yl)(9-pentyl-9H-carbazol-3-yl)methanone
CID 56650679
N,N-diethyl-9-pentyl-9H-carbazole-3-carboxamide
CID 56650683
(9-(3-(dimethylamino)propyl)-9H-carbazol-3-yl)(piperidin-1-yl)methanone
CID 56651353
(4-Phenylpiperazin-1-yl)-(1,2,3-trimethylindol-5-yl)methanone
CID 16025716
1-Ethyl-2,3-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-indole
CID 16025780
1-Benzyl-N-[(2-fluorophenyl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 16025840

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The IUPAC name of 6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one (CID 66998061) is 6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one.
What is the SMILES notation for 6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The canonical SMILES for 6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one is CN(C)/C=C/C(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(C)c1n2C.
What is the InChIKey of 6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
The InChIKey is NNLDRTRYSGIWGA-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-26(2)12-11-22(29)16-7-10-21-19(13-16)20-14-18(15-5-8-17(25)9-6-15)24(30)28(4)23(20)27(21)3/h5-14H,1-4H3/b12-11+.
What are the key properties of 6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one?
6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one has a molecular weight of 403.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one is sourced from PubChem (CID 66998061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).