2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

C16H13NO3 — CID 135417050

IUPAC2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\Cc1ccco1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C16H13NO3/c1-10(17-9-11-5-4-8-20-11)14-15(18)12-6-2-3-7-13(12)16(14)19/h2-8,18H,9H2,1H3/b17-10+
InChIKeyNAEDMRTYAYSMQX-LICLKQGHSA-N
MW267.28 g/mol
LogP3.41
Rot. Bonds3

About 2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (PubChem CID 135417050) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
PubChem CID135417050
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESC/C(=N\Cc1ccco1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C16H13NO3/c1-10(17-9-11-5-4-8-20-11)14-15(18)12-6-2-3-7-13(12)16(14)19/h2-8,18H,9H2,1H3/b17-10+
InChIKeyNAEDMRTYAYSMQX-LICLKQGHSA-N
XLogP3.41
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1H-Indene-1,3(2H)-dione, 2-(((2-furanylmethyl)amino)methylene)-
CID 135411334
2-{[(Furan-2-ylmethyl)amino]methylidene}-5-phenylcyclohexane-1,3-dione
CID 135447669
Phenol, 2-[[(2-furanylmethyl)imino]methyl]-
CID 362907
N-(furan-2-ylmethyl)-1,1-diphenylmethanimine
CID 10753892
1-phenyl-N-[(1S)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]ethanimine
CID 58736170
1-phenyl-N-[(1S)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]ethanimine;propane
CID 143076602
2-methyl-1-phenyl-N-[(3-phenyl-4,5,6,7-tetrahydro-2-benzofuran-1-yl)methyl]propan-1-imine
CID 72199123
3-(Furan-2-yl)-1-methyl-3,4-dihydroisoquinoline
CID 102037148
3-Methyl-4-oxo-4-phenyl-1-furyl-2-azabut-2-ene
CID 129815088
2-(furan-2-yl)-3-phenyl-2H-azirine
CID 138968243
2-[(4-Fluorobenzylamino)(furan-2-yl)methylene]-cyclopentane-1,3-dione
CID 137193354
N-[1-(furan-2-yl)propyl]-1,1-diphenylmethanimine
CID 10541454

Frequently Asked Questions

What is the IUPAC name of 2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (CID 135417050) is 2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is C/C(=N\Cc1ccco1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The InChIKey is NAEDMRTYAYSMQX-LICLKQGHSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10(17-9-11-5-4-8-20-11)14-15(18)12-6-2-3-7-13(12)16(14)19/h2-8,18H,9H2,1H3/b17-10+.
What are the key properties of 2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one has a molecular weight of 267.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135417050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).