(3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one

C24H26N2O3 — CID 70207603

IUPAC(3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one
SMILESCOc1ccc(/C=C2\C(=O)N(C)c3ccc(N)cc32)cc1O[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H26N2O3/c1-26-20-7-6-17(25)13-18(20)19(24(26)27)10-15-4-8-21(28-2)23(12-15)29-22-11-14-3-5-16(22)9-14/h4,6-8,10,12-14,16,22H,3,5,9,11,25H2,1-2H3/b19-10-/t14-,16+,22+/m1/s1
InChIKeyXDGPGMWDPQWAGJ-IBRQTVHJSA-N
MW390.48 g/mol
LogP4.36
Rot. Bonds4

About (3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one

(3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one (PubChem CID 70207603) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one
PubChem CID70207603
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one
SMILESCOc1ccc(/C=C2\C(=O)N(C)c3ccc(N)cc32)cc1O[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H26N2O3/c1-26-20-7-6-17(25)13-18(20)19(24(26)27)10-15-4-8-21(28-2)23(12-15)29-22-11-14-3-5-16(22)9-14/h4,6-8,10,12-14,16,22H,3,5,9,11,25H2,1-2H3/b19-10-/t14-,16+,22+/m1/s1
InChIKeyXDGPGMWDPQWAGJ-IBRQTVHJSA-N
XLogP4.36
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one with MolForge

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Related Compounds

(3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one
CID 15818837
(3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one
CID 70204653
(3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one
CID 70207987
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 129362758
3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 14010156
(1R,2R,4R)-2-(2-methoxyphenoxy)bicyclo[2.2.1]heptane
CID 18556056
5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one
CID 70927908
4-amino-2-(2-bicyclo[2.2.1]heptanyloxy)benzoic acid
CID 114245708
(3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one
CID 7972144
3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide
CID 67901161
3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one
CID 91420731
3-(2-bicyclo[2.2.1]heptanyloxy)-4-(trifluoromethoxy)benzaldehyde
CID 18971757

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one?
The IUPAC name of (3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one (CID 70207603) is (3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one?
The canonical SMILES for (3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one is COc1ccc(/C=C2\C(=O)N(C)c3ccc(N)cc32)cc1O[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one?
The InChIKey is XDGPGMWDPQWAGJ-IBRQTVHJSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-26-20-7-6-17(25)13-18(20)19(24(26)27)10-15-4-8-21(28-2)23(12-15)29-22-11-14-3-5-16(22)9-14/h4,6-8,10,12-14,16,22H,3,5,9,11,25H2,1-2H3/b19-10-/t14-,16+,22+/m1/s1.
What are the key properties of (3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one?
(3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one has a molecular weight of 390.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one is sourced from PubChem (CID 70207603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).