methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate

C17H14N2O4 — CID 69435489

IUPACmethyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1ccn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c1-23-17(20)15-3-2-4-16-14(15)9-10-18(16)11-12-5-7-13(8-6-12)19(21)22/h2-10H,11H2,1H3
InChIKeyBCNGGEXRXIRAIP-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.38
Rot. Bonds4

About methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate

methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate (PubChem CID 69435489) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
PubChem CID69435489
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1ccn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c1-23-17(20)15-3-2-4-16-14(15)9-10-18(16)11-12-5-7-13(8-6-12)19(21)22/h2-10H,11H2,1H3
InChIKeyBCNGGEXRXIRAIP-UHFFFAOYSA-N
XLogP3.38
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 1-(ethoxymethyl)indole-4-carboxylate
CID 67468002
methyl 2-[(4-chloroindol-1-yl)methyl]benzoate
CID 82954358
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
4-[(4-nitroindol-1-yl)methyl]benzonitrile
CID 115635439
methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate
CID 82956923
methyl 2-[(4-bromoindol-1-yl)methyl]benzoate
CID 82959434
[1-[(4-nitrophenyl)methyl]indol-6-yl] acetate
CID 174506906
1-benzylindole-4-carbohydrazide
CID 154701001
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate
CID 129068902
methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate
CID 46650973
methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate
CID 25026688

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate?
The IUPAC name of methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate (CID 69435489) is methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate is COC(=O)c1cccc2c1ccn2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate?
The InChIKey is BCNGGEXRXIRAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-23-17(20)15-3-2-4-16-14(15)9-10-18(16)11-12-5-7-13(8-6-12)19(21)22/h2-10H,11H2,1H3.
What are the key properties of methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate?
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate is sourced from PubChem (CID 69435489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).