3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole

C17H14N2O3 — CID 67443454

IUPAC3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole
SMILESO=[N+]([O-])C=Cc1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C17H14N2O3/c20-19(21)9-8-14-11-18-17-10-15(6-7-16(14)17)22-12-13-4-2-1-3-5-13/h1-11,18H,12H2
InChIKeyCNEFAFFOYZAVCK-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.99
Rot. Bonds5

About 3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole

3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole (PubChem CID 67443454) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole.

Molecular Properties

Compound Name3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole
PubChem CID67443454
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole
SMILESO=[N+]([O-])C=Cc1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C17H14N2O3/c20-19(21)9-8-14-11-18-17-10-15(6-7-16(14)17)22-12-13-4-2-1-3-5-13/h1-11,18H,12H2
InChIKeyCNEFAFFOYZAVCK-UHFFFAOYSA-N
XLogP3.99
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
5-benzyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 15342556
3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole
CID 22419952
2-(methoxymethoxy)-1-(2-nitroethenyl)-4-phenylmethoxybenzene
CID 72671041
6-fluoro-3-[(Z)-2-nitroethenyl]-1H-indole
CID 124637317
1-[(E)-2-nitroethenyl]-3,5-bis(phenylmethoxy)benzene
CID 11792933
6-methylsulfonyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 67441758
1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 5368263
(E)-3-(1H-indol-3-yl)-1-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 171349643
1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene
CID 158230678
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
1-(6-phenylmethoxy-1H-indol-3-yl)ethyl formate
CID 174551857

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole?
The IUPAC name of 3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole (CID 67443454) is 3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole.
What is the SMILES notation for 3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole?
The canonical SMILES for 3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole is O=[N+]([O-])C=Cc1c[nH]c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole?
The InChIKey is CNEFAFFOYZAVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-19(21)9-8-14-11-18-17-10-15(6-7-16(14)17)22-12-13-4-2-1-3-5-13/h1-11,18H,12H2.
What are the key properties of 3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole?
3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole has a molecular weight of 294.31 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole is sourced from PubChem (CID 67443454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).