methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate

C27H26N2O5 — CID 22558813

IUPACmethyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(ccn3C)c2)c(OC(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H26N2O5/c1-18(20-7-5-4-6-8-20)34-27-23(21-10-11-24-22(17-21)13-14-28(24)2)15-19(9-12-26(30)33-3)16-25(27)29(31)32/h4-8,10-11,13-18H,9,12H2,1-3H3
InChIKeyGBTVAOCYHQMVGG-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.00
Rot. Bonds8

About methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate

methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate (PubChem CID 22558813) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate
PubChem CID22558813
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Namemethyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(ccn3C)c2)c(OC(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H26N2O5/c1-18(20-7-5-4-6-8-20)34-27-23(21-10-11-24-22(17-21)13-14-28(24)2)15-19(9-12-26(30)33-3)16-25(27)29(31)32/h4-8,10-11,13-18H,9,12H2,1-3H3
InChIKeyGBTVAOCYHQMVGG-UHFFFAOYSA-N
XLogP6.00
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(2-Phenylethyl)-1-(4-propoxyphenyl)indol-5-yl]propanoic acid
CID 59317841
3-[3-(2-Phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid
CID 59317927
2-Nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propionic acid ethyl ester
CID 54765598
Cambridge id 6863215
CID 2290369
3-[4-Cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid
CID 22558710
3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22558744
3-[4-Cyclopentyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid
CID 22558752
methyl 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 22558780
3-[3-(1-Methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22558790
methyl 3-[3-(1H-indol-5-yl)-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 22558868
3-[3-(1-Ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22558889
3-[4-[(4-Fluorophenyl)methoxy]-3-(1-methylindol-5-yl)phenyl]propanoic acid
CID 22559125

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate (CID 22558813) is methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate is COC(=O)CCc1cc(-c2ccc3c(ccn3C)c2)c(OC(C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate?
The InChIKey is GBTVAOCYHQMVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18(20-7-5-4-6-8-20)34-27-23(21-10-11-24-22(17-21)13-14-28(24)2)15-19(9-12-26(30)33-3)16-25(27)29(31)32/h4-8,10-11,13-18H,9,12H2,1-3H3.
What are the key properties of methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate?
methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate has a molecular weight of 458.51 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate is sourced from PubChem (CID 22558813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).