2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one

C26H27FN4O2 — CID 174229087

IUPAC2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2NC(C)c2ccc(Oc3ccc4c(c3)CCN4C)c(F)c2)C1=O
InChIInChI=1S/C26H27FN4O2/c1-4-31-15-21-20(26(31)32)9-11-28-25(21)29-16(2)17-5-8-24(22(27)14-17)33-19-6-7-23-18(13-19)10-12-30(23)3/h5-9,11,13-14,16H,4,10,12,15H2,1-3H3,(H,28,29)
InChIKeyKUZJPYNSJHJEQU-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.15
Rot. Bonds6

About 2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one

2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 174229087) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID174229087
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2NC(C)c2ccc(Oc3ccc4c(c3)CCN4C)c(F)c2)C1=O
InChIInChI=1S/C26H27FN4O2/c1-4-31-15-21-20(26(31)32)9-11-28-25(21)29-16(2)17-5-8-24(22(27)14-17)33-19-6-7-23-18(13-19)10-12-30(23)3/h5-9,11,13-14,16H,4,10,12,15H2,1-3H3,(H,28,29)
InChIKeyKUZJPYNSJHJEQU-UHFFFAOYSA-N
XLogP5.15
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176768
2-ethyl-4-[[(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176891
2-ethyl-4-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176751
2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174229166
4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174228771
4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 139426654
2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134177155
4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174228949
6-amino-2-ethyl-4-[[(1S)-1-[4-(4-methylphenoxy)phenyl]ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176760
4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174228879
4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174228791
4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174229217

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 174229087) is 2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one is CCN1Cc2c(ccnc2NC(C)c2ccc(Oc3ccc4c(c3)CCN4C)c(F)c2)C1=O.
What is the InChIKey of 2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is KUZJPYNSJHJEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-4-31-15-21-20(26(31)32)9-11-28-25(21)29-16(2)17-5-8-24(22(27)14-17)33-19-6-7-23-18(13-19)10-12-30(23)3/h5-9,11,13-14,16H,4,10,12,15H2,1-3H3,(H,28,29).
What are the key properties of 2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 446.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 174229087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).