3-(2-nitropropyl)-7-phenylmethoxy-1H-indole

C18H18N2O3 — CID 11461053

IUPAC3-(2-nitropropyl)-7-phenylmethoxy-1H-indole
SMILESCC(Cc1c[nH]c2c(OCc3ccccc3)cccc12)[N+](=O)[O-]
InChIInChI=1S/C18H18N2O3/c1-13(20(21)22)10-15-11-19-18-16(15)8-5-9-17(18)23-12-14-6-3-2-4-7-14/h2-9,11,13,19H,10,12H2,1H3
InChIKeyWUAANQRKYZSYNS-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.95
Rot. Bonds6

About 3-(2-nitropropyl)-7-phenylmethoxy-1H-indole

3-(2-nitropropyl)-7-phenylmethoxy-1H-indole (PubChem CID 11461053) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-(2-nitropropyl)-7-phenylmethoxy-1H-indole.

Molecular Properties

Compound Name3-(2-nitropropyl)-7-phenylmethoxy-1H-indole
PubChem CID11461053
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-(2-nitropropyl)-7-phenylmethoxy-1H-indole
SMILESCC(Cc1c[nH]c2c(OCc3ccccc3)cccc12)[N+](=O)[O-]
InChIInChI=1S/C18H18N2O3/c1-13(20(21)22)10-15-11-19-18-16(15)8-5-9-17(18)23-12-14-6-3-2-4-7-14/h2-9,11,13,19H,10,12H2,1H3
InChIKeyWUAANQRKYZSYNS-UHFFFAOYSA-N
XLogP3.95
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.95
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

3-(2-nitropropyl)-5-phenylmethoxy-1H-indole
CID 14083171
3-[(Z)-2-nitroprop-1-enyl]-7-phenylmethoxy-1H-indole
CID 11324286
N-[2-(7-phenylmethoxy-1H-indol-3-yl)ethyl]acetamide
CID 563604
2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309430
(2R)-2-(phenylmethoxycarbonylamino)-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 94021274
4-hydroxy-3-methyl-5-[(7-phenylmethoxy-1H-indol-3-yl)methyl]-1H-imidazol-2-one
CID 91376144
benzyl N-[(2R)-1-[7-[2-(diethylamino)-2-oxoethoxy]-1H-indol-3-yl]propan-2-yl]carbamate
CID 139809915
(E)-3-(7-phenylmethoxy-1H-indol-3-yl)prop-2-enamide
CID 170876586
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-iodo-2-nitro-3-phenylmethoxybenzene
CID 134860579
(5S)-1-phenyl-5-(7-phenylmethoxy-1H-indol-3-yl)pyrrolidin-2-one
CID 102198836
2-[[3-[(2S)-2-aminopropyl]-1H-indol-7-yl]oxy]-N,N-diethylacetamide
CID 139809913

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitropropyl)-7-phenylmethoxy-1H-indole?
The IUPAC name of 3-(2-nitropropyl)-7-phenylmethoxy-1H-indole (CID 11461053) is 3-(2-nitropropyl)-7-phenylmethoxy-1H-indole.
What is the SMILES notation for 3-(2-nitropropyl)-7-phenylmethoxy-1H-indole?
The canonical SMILES for 3-(2-nitropropyl)-7-phenylmethoxy-1H-indole is CC(Cc1c[nH]c2c(OCc3ccccc3)cccc12)[N+](=O)[O-].
What is the InChIKey of 3-(2-nitropropyl)-7-phenylmethoxy-1H-indole?
The InChIKey is WUAANQRKYZSYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13(20(21)22)10-15-11-19-18-16(15)8-5-9-17(18)23-12-14-6-3-2-4-7-14/h2-9,11,13,19H,10,12H2,1H3.
What are the key properties of 3-(2-nitropropyl)-7-phenylmethoxy-1H-indole?
3-(2-nitropropyl)-7-phenylmethoxy-1H-indole has a molecular weight of 310.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitropropyl)-7-phenylmethoxy-1H-indole is sourced from PubChem (CID 11461053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).