ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole

C23H32N2O4 — CID 144749210

IUPACethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole
SMILESCC.CC(Cc1ccc2c(c1)CCN2CCCc1ccccc1)[N+](=O)[O-].O=CO
InChIInChI=1S/C20H24N2O2.C2H6.CH2O2/c1-16(22(23)24)14-18-9-10-20-19(15-18)11-13-21(20)12-5-8-17-6-3-2-4-7-17;1-2;2-1-3/h2-4,6-7,9-10,15-16H,5,8,11-14H2,1H3;1-2H3;1H,(H,2,3)
InChIKeyRGCIFHWTBWWFMW-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.62
Rot. Bonds7

About ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole

ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole (PubChem CID 144749210) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole.

Molecular Properties

Compound Nameethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole
PubChem CID144749210
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nameethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole
SMILESCC.CC(Cc1ccc2c(c1)CCN2CCCc1ccccc1)[N+](=O)[O-].O=CO
InChIInChI=1S/C20H24N2O2.C2H6.CH2O2/c1-16(22(23)24)14-18-9-10-20-19(15-18)11-13-21(20)12-5-8-17-6-3-2-4-7-17;1-2;2-1-3/h2-4,6-7,9-10,15-16H,5,8,11-14H2,1H3;1-2H3;1H,(H,2,3)
InChIKeyRGCIFHWTBWWFMW-UHFFFAOYSA-N
XLogP4.62
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-5-(2-nitropropyl)-2,3-dihydroindole
CID 118880559
(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid
CID 118103243
(2R)-1-(1-benzyl-2,3-dihydroindol-5-yl)propan-2-amine
CID 125041450
3-(2-nitropropyl)phenol
CID 55250663
3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70979179
3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309123
1-butyl-2,3-dihydroindole-5-carbaldehyde;1-butyl-5-[(E)-2-nitroprop-1-enyl]-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbaldehyde;1-butyl-5-(2-nitropropyl)-2,3-dihydroindole-7-carbonitrile;[(E)-[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylideneamino] acetate;(NE)-N-[[1-butyl-5-(2-nitropropyl)-2,3-dihydroindol-7-yl]methylidene]hydroxylamine;methane
CID 172973835
3-[3-(2,3-dihydroindol-1-yl)propyl]aniline
CID 28721170
methyl 2-amino-3-(1-propyl-2,3-dihydroindol-5-yl)propanoate
CID 170884527
N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-phenylpentanamide
CID 110301318
2-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]ethanol
CID 115105893
7-methyl-1-(3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82249079

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole?
The IUPAC name of ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole (CID 144749210) is ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole.
What is the SMILES notation for ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole?
The canonical SMILES for ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole is CC.CC(Cc1ccc2c(c1)CCN2CCCc1ccccc1)[N+](=O)[O-].O=CO.
What is the InChIKey of ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole?
The InChIKey is RGCIFHWTBWWFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C2H6.CH2O2/c1-16(22(23)24)14-18-9-10-20-19(15-18)11-13-21(20)12-5-8-17-6-3-2-4-7-17;1-2;2-1-3/h2-4,6-7,9-10,15-16H,5,8,11-14H2,1H3;1-2H3;1H,(H,2,3).
What are the key properties of ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole?
ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole has a molecular weight of 400.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole is sourced from PubChem (CID 144749210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).