3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one

C18H17NO4 — CID 15882763

IUPAC3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one
SMILESCOc1ccc2c(c1)C(N)=C(c1ccc(OC)c(OC)c1)C2=O
InChIInChI=1S/C18H17NO4/c1-21-11-5-6-12-13(9-11)17(19)16(18(12)20)10-4-7-14(22-2)15(8-10)23-3/h4-9H,19H2,1-3H3
InChIKeyJNSKJNKINOYYSP-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.74
Rot. Bonds4

About 3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one

3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one (PubChem CID 15882763) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one.

Molecular Properties

Compound Name3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one
PubChem CID15882763
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one
SMILESCOc1ccc2c(c1)C(N)=C(c1ccc(OC)c(OC)c1)C2=O
InChIInChI=1S/C18H17NO4/c1-21-11-5-6-12-13(9-11)17(19)16(18(12)20)10-4-7-14(22-2)15(8-10)23-3/h4-9H,19H2,1-3H3
InChIKeyJNSKJNKINOYYSP-UHFFFAOYSA-N
XLogP2.74
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[4-[4-(5-methoxy-1,3-dioxoinden-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]indene-1,3-dione
CID 171734451
2-[4-(2,5-dimethoxyphenyl)phenyl]-1,4-dimethoxybenzene
CID 172792841
2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione
CID 132607808
2,3-bis(2,5-dimethoxyphenyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 11038757
3-(3,4-dimethoxyphenyl)-4-hydroxynaphthalene-1,2-dione
CID 10781237
1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione
CID 170781812
2-amino-3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 70689704
4-(3,4-dimethoxyphenyl)-7-methoxychromen-2-one
CID 46879082
3-(2,5-dimethoxyanilino)-4-(3,4-dimethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110596942
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
CID 5379229
2-bromo-6-methoxyanthracene-9,10-dione
CID 138963377
(2,5-dimethoxyphenyl) sulfamate
CID 56992916

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one?
The IUPAC name of 3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one (CID 15882763) is 3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one.
What is the SMILES notation for 3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one?
The canonical SMILES for 3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one is COc1ccc2c(c1)C(N)=C(c1ccc(OC)c(OC)c1)C2=O.
What is the InChIKey of 3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one?
The InChIKey is JNSKJNKINOYYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-11-5-6-12-13(9-11)17(19)16(18(12)20)10-4-7-14(22-2)15(8-10)23-3/h4-9H,19H2,1-3H3.
What are the key properties of 3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one?
3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one has a molecular weight of 311.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one is sourced from PubChem (CID 15882763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).