2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

C19H17NO4 — CID 135441618

IUPAC2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESCOc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C19H17NO4/c1-11(20-15-9-8-12(23-2)10-16(15)24-3)17-18(21)13-6-4-5-7-14(13)19(17)22/h4-10,21H,1-3H3/b20-11+
InChIKeyKBNMRCPHUPAEAP-RGVLZGJSSA-N
MW323.35 g/mol
LogP3.96
Rot. Bonds4

About 2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (PubChem CID 135441618) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
PubChem CID135441618
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESCOc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C19H17NO4/c1-11(20-15-9-8-12(23-2)10-16(15)24-3)17-18(21)13-6-4-5-7-14(13)19(17)22/h4-10,21H,1-3H3/b20-11+
InChIKeyKBNMRCPHUPAEAP-RGVLZGJSSA-N
XLogP3.96
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-{1-[(4-ethoxyphenyl)amino]ethylidene}-1H-indene-1,3(2H)-dione
CID 135411297
2-(3,7-Dihydroxy-dibenzo[b,f][1,4]oxazepin-11-yl)-benzoic acid
CID 649468
2-{1-[(4-methoxyphenyl)amino]ethylidene}-1H-indene-1,3(2H)-dione
CID 135401494
1H-Indene-1,3(2H)-dione, 2-[[(4-methoxyphenyl)amino]methylene]-
CID 135433820
2-{[(2,4-Dimethoxyphenyl)amino]methylidene}-5-phenylcyclohexane-1,3-dione
CID 135447315
2-{[(2,4-dimethoxyphenyl)amino]methylene}-1H-indene-1,3(2H)-dione
CID 135476827
2-[N-(2,6-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 136499014
3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one
CID 155516729
2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 155522470
10-(2,4-Dimethoxyphenyl)iminoanthracen-9-one
CID 56665065
2-{[(3,5-dimethoxyphenyl)amino]methylene}-1H-indene-1,3(2H)-dione
CID 135401623
3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-(2-methylphenyl)cyclohex-2-en-1-one
CID 136499017

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (CID 135441618) is 2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is COc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)c(OC)c1.
What is the InChIKey of 2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The InChIKey is KBNMRCPHUPAEAP-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11(20-15-9-8-12(23-2)10-16(15)24-3)17-18(21)13-6-4-5-7-14(13)19(17)22/h4-10,21H,1-3H3/b20-11+.
What are the key properties of 2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one has a molecular weight of 323.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,4-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135441618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).