3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole

C18H18N2O3 — CID 102391474

IUPAC3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole
SMILESCCC(c1ccc(OC)cc1)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C18H18N2O3/c1-3-14(12-7-9-13(23-2)10-8-12)16-11-19-18-15(16)5-4-6-17(18)20(21)22/h4-11,14,19H,3H2,1-2H3
InChIKeyJTJDMWBWXKJNES-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.63
Rot. Bonds5

About 3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole

3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole (PubChem CID 102391474) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole
PubChem CID102391474
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole
SMILESCCC(c1ccc(OC)cc1)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C18H18N2O3/c1-3-14(12-7-9-13(23-2)10-8-12)16-11-19-18-15(16)5-4-6-17(18)20(21)22/h4-11,14,19H,3H2,1-2H3
InChIKeyJTJDMWBWXKJNES-UHFFFAOYSA-N
XLogP4.63
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.63
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

(1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine
CID 104985014
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113380
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113383
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 30328329
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40943682
5-methoxy-3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102154292
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 24851301
N-benzhydryl-3-(7-ethyl-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 42802298
2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one
CID 114935578
methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351
5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
CID 102157887
5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
CID 93117865

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole?
The IUPAC name of 3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole (CID 102391474) is 3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole?
The canonical SMILES for 3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole is CCC(c1ccc(OC)cc1)c1c[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of 3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole?
The InChIKey is JTJDMWBWXKJNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-3-14(12-7-9-13(23-2)10-8-12)16-11-19-18-15(16)5-4-6-17(18)20(21)22/h4-11,14,19H,3H2,1-2H3.
What are the key properties of 3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole?
3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole has a molecular weight of 310.35 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole is sourced from PubChem (CID 102391474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).