methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate

C19H16N2O4 — CID 19734234

IUPACmethyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(/C=C/[N+](=O)[O-])cn2Cc1ccccc1
InChIInChI=1S/C19H16N2O4/c1-25-19(22)16-8-5-9-17-18(16)15(10-11-21(23)24)13-20(17)12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3/b11-10+
InChIKeyDHIOMKGQZQJVCP-ZHACJKMWSA-N
MW336.35 g/mol
LogP3.72
Rot. Bonds5

About methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate

methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate (PubChem CID 19734234) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate
PubChem CID19734234
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namemethyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(/C=C/[N+](=O)[O-])cn2Cc1ccccc1
InChIInChI=1S/C19H16N2O4/c1-25-19(22)16-8-5-9-17-18(16)15(10-11-21(23)24)13-20(17)12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3/b11-10+
InChIKeyDHIOMKGQZQJVCP-ZHACJKMWSA-N
XLogP3.72
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.72
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 2-[(3-benzoyl-1-benzylindol-4-yl)amino]-5-chlorobenzoate
CID 90152699
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
CID 6048617
1-benzyl-4-methoxyindole-3-carboxylic acid
CID 23073203
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
CID 69435489
tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate
CID 167995619
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate
CID 54059630
methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate
CID 67726836
methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
CID 14956386
methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
CID 126648415
N-(4-chlorophenyl)-2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetamide
CID 1004063
methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
CID 23559700

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate?
The IUPAC name of methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate (CID 19734234) is methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(/C=C/[N+](=O)[O-])cn2Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate?
The InChIKey is DHIOMKGQZQJVCP-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-25-19(22)16-8-5-9-17-18(16)15(10-11-21(23)24)13-20(17)12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3/b11-10+.
What are the key properties of methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate?
methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate is sourced from PubChem (CID 19734234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).