acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid

C19H18N2O6 — CID 70182591

IUPACacetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
SMILESCC(=O)O.Cc1c(-c2cccc([N+](=O)[O-])c2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C17H14N2O4.C2H4O2/c1-11-17(12-5-4-6-13(9-12)19(22)23)14-7-2-3-8-15(14)18(11)10-16(20)21;1-2(3)4/h2-9H,10H2,1H3,(H,20,21);1H3,(H,3,4)
InChIKeyFIQWMZZRHHPCFE-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.70
Rot. Bonds4

About acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid

acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid (PubChem CID 70182591) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Nameacetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
PubChem CID70182591
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Nameacetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
SMILESCC(=O)O.Cc1c(-c2cccc([N+](=O)[O-])c2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C17H14N2O4.C2H4O2/c1-11-17(12-5-4-6-13(9-12)19(22)23)14-7-2-3-8-15(14)18(11)10-16(20)21;1-2(3)4/h2-9H,10H2,1H3,(H,20,21);1H3,(H,3,4)
InChIKeyFIQWMZZRHHPCFE-UHFFFAOYSA-N
XLogP3.70
TPSA122.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
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

2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 43286885
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
CID 82144952
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
2-[3-(2-aminoacetyl)-2-methylindol-1-yl]acetic acid
CID 170858001
(2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
CID 2056685
(2S)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
CID 2056683
diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium
CID 2056684
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-methyl-1-[5-(3-nitrophenyl)furan-2-carbonyl]indole-3-carbohydrazide
CID 100817526

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid?
The IUPAC name of acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid (CID 70182591) is acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid.
What is the SMILES notation for acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid?
The canonical SMILES for acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid is CC(=O)O.Cc1c(-c2cccc([N+](=O)[O-])c2)c2ccccc2n1CC(=O)O.
What is the InChIKey of acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid?
The InChIKey is FIQWMZZRHHPCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4.C2H4O2/c1-11-17(12-5-4-6-13(9-12)19(22)23)14-7-2-3-8-15(14)18(11)10-16(20)21;1-2(3)4/h2-9H,10H2,1H3,(H,20,21);1H3,(H,3,4).
What are the key properties of acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid?
acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid has a molecular weight of 370.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid is sourced from PubChem (CID 70182591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).