6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane

C23H27Cl2F2N3O — CID 176997390

IUPAC6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane
SMILESCC.CN1C(=O)C(C)(C)c2c(F)cc(NC3(c4c(F)ccc(Cl)c4Cl)CCNC3)cc21
InChIInChI=1S/C21H21Cl2F2N3O.C2H6/c1-20(2)16-14(25)8-11(9-15(16)28(3)19(20)29)27-21(6-7-26-10-21)17-13(24)5-4-12(22)18(17)23;1-2/h4-5,8-9,26-27H,6-7,10H2,1-3H3;1-2H3
InChIKeyYPWGPKVLONIPHJ-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.85
Rot. Bonds3

About 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane

6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane (PubChem CID 176997390) has the molecular formula C23H27Cl2F2N3O and a molecular weight of 470.39 g/mol. Its IUPAC name is 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane.

Molecular Properties

Compound Name6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane
PubChem CID176997390
Molecular FormulaC23H27Cl2F2N3O
Molecular Weight470.39 g/mol
Exact Mass469.15
IUPAC Name6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane
SMILESCC.CN1C(=O)C(C)(C)c2c(F)cc(NC3(c4c(F)ccc(Cl)c4Cl)CCNC3)cc21
InChIInChI=1S/C21H21Cl2F2N3O.C2H6/c1-20(2)16-14(25)8-11(9-15(16)28(3)19(20)29)27-21(6-7-26-10-21)17-13(24)5-4-12(22)18(17)23;1-2/h4-5,8-9,26-27H,6-7,10H2,1-3H3;1-2H3
InChIKeyYPWGPKVLONIPHJ-UHFFFAOYSA-N
XLogP5.85
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide
CID 176996937
6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-3-propan-2-ylpyrido[3,2-d]pyrimidin-4-one;ethane
CID 176997465
2-[[(3R)-3-(2-chloro-6-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]-7-methyl-1,7-naphthyridin-8-one
CID 176997036
6'-amino-4'-fluoro-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 176997437
N-(4-chloro-3-fluorophenyl)-3-methylpiperidine-3-carboxamide
CID 63130654
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119707914
6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one
CID 177346579
N-(5-chloro-2-fluorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63138625
N-(3,4-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119670891
N-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979908
tert-butyl 3-[3-amino-5-fluoro-4-[C-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbonimidoyl]anilino]-3-(2,3-dichloro-6-fluorophenyl)pyrrolidine-1-carboxylate
CID 176996799
(4S)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-amine
CID 124566891

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane?
The IUPAC name of 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane (CID 176997390) is 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane.
What is the SMILES notation for 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane?
The canonical SMILES for 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane is CC.CN1C(=O)C(C)(C)c2c(F)cc(NC3(c4c(F)ccc(Cl)c4Cl)CCNC3)cc21.
What is the InChIKey of 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane?
The InChIKey is YPWGPKVLONIPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F2N3O.C2H6/c1-20(2)16-14(25)8-11(9-15(16)28(3)19(20)29)27-21(6-7-26-10-21)17-13(24)5-4-12(22)18(17)23;1-2/h4-5,8-9,26-27H,6-7,10H2,1-3H3;1-2H3.
What are the key properties of 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane?
6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane has a molecular weight of 470.39 g/mol, XLogP of 5.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-4-fluoro-1,3,3-trimethylindol-2-one;ethane is sourced from PubChem (CID 176997390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).