2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol

C17H16N2O3 — CID 589530

IUPAC2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol
SMILESCc1c(Cc2cc([N+](=O)[O-])ccc2O)c2ccccc2n1C
InChIInChI=1S/C17H16N2O3/c1-11-15(14-5-3-4-6-16(14)18(11)2)10-12-9-13(19(21)22)7-8-17(12)20/h3-9,20H,10H2,1-2H3
InChIKeyLNMQTILJPCIKCZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.69
Rot. Bonds3

About 2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol

2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol (PubChem CID 589530) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol
PubChem CID589530
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol
SMILESCc1c(Cc2cc([N+](=O)[O-])ccc2O)c2ccccc2n1C
InChIInChI=1S/C17H16N2O3/c1-11-15(14-5-3-4-6-16(14)18(11)2)10-12-9-13(19(21)22)7-8-17(12)20/h3-9,20H,10H2,1-2H3
InChIKeyLNMQTILJPCIKCZ-UHFFFAOYSA-N
XLogP3.69
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ML354
CID 752812
ZK 119010
CID 130936
FA 70
CID 9816234
3-[1-(2-methyl-1H-indol-3-yl)-2-nitroethyl]phenol
CID 3343637
7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitro-1H-indol-6-ol
CID 792581
N-methyl-N-(2-propynyl)-2-(5-hydroxy-1-methylindolyl)methylamine
CID 3035581
5-Methyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ol
CID 10220019
9-methyl-2,3,4,9-tetrahydro-1H-carbazol-6-ol
CID 10442813
2-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-methylindol-1-yl]phenol
CID 11680777
4-[3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol
CID 11701565
4-[3-[(E)-hydroxyiminomethyl]-2-methylindol-1-yl]phenol
CID 11715928
1-[2-hydroxy-5-nitro-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]indol-1-yl]ethanone
CID 135696735

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol?
The IUPAC name of 2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol (CID 589530) is 2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol is Cc1c(Cc2cc([N+](=O)[O-])ccc2O)c2ccccc2n1C.
What is the InChIKey of 2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol?
The InChIKey is LNMQTILJPCIKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-15(14-5-3-4-6-16(14)18(11)2)10-12-9-13(19(21)22)7-8-17(12)20/h3-9,20H,10H2,1-2H3.
What are the key properties of 2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol?
2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol has a molecular weight of 296.33 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dimethylindol-3-yl)methyl]-4-nitrophenol is sourced from PubChem (CID 589530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).