1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol

C16H14N2O3 — CID 139959961

IUPAC1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol
SMILESCc1ccc(Cn2ccc3cc(O)ccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O3/c1-11-2-3-12(8-16(11)18(20)21)10-17-7-6-13-9-14(19)4-5-15(13)17/h2-9,19H,10H2,1H3
InChIKeyCGVLBFBDKOGJOE-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.61
Rot. Bonds3

About 1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol

1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol (PubChem CID 139959961) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol.

Molecular Properties

Compound Name1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol
PubChem CID139959961
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol
SMILESCc1ccc(Cn2ccc3cc(O)ccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O3/c1-11-2-3-12(8-16(11)18(20)21)10-17-7-6-13-9-14(19)4-5-15(13)17/h2-9,19H,10H2,1H3
InChIKeyCGVLBFBDKOGJOE-UHFFFAOYSA-N
XLogP3.61
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-nitrophenol
CID 16271
1-[(3,4-dichlorophenyl)methyl]indol-5-ol
CID 151816964
5-chloro-1-[(3,4-dimethylphenyl)methyl]indole
CID 116623337
1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione
CID 102248981
6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindole
CID 67964828
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
5-methoxy-1-[(3-nitrophenyl)methyl]indole
CID 116619348
5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91566919
4-[(5-nitroindol-1-yl)methyl]benzamide
CID 70316559
N,N-dimethyl-1-(4-methyl-3-nitrophenyl)methanamine
CID 58723694
4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane
CID 161039553

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol?
The IUPAC name of 1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol (CID 139959961) is 1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol.
What is the SMILES notation for 1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol?
The canonical SMILES for 1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol is Cc1ccc(Cn2ccc3cc(O)ccc32)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol?
The InChIKey is CGVLBFBDKOGJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11-2-3-12(8-16(11)18(20)21)10-17-7-6-13-9-14(19)4-5-15(13)17/h2-9,19H,10H2,1H3.
What are the key properties of 1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol?
1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol has a molecular weight of 282.30 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol is sourced from PubChem (CID 139959961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).