1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole

C17H22N2O4 — CID 89112619

IUPAC1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole
SMILESC=C(C)C1Cc2cc([N+](=O)[O-])ccc2N1C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H22N2O4/c1-11(2)16-8-12-7-13(19(20)21)5-6-15(12)18(16)9-14-10-22-17(3,4)23-14/h5-7,14,16H,1,8-10H2,2-4H3/t14-,16?/m1/s1
InChIKeyALIHLZQBNUENJE-IURRXHLWSA-N
MW318.37 g/mol
LogP3.05
Rot. Bonds4

About 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole

1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole (PubChem CID 89112619) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole.

Molecular Properties

Compound Name1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole
PubChem CID89112619
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole
SMILESC=C(C)C1Cc2cc([N+](=O)[O-])ccc2N1C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H22N2O4/c1-11(2)16-8-12-7-13(19(20)21)5-6-15(12)18(16)9-14-10-22-17(3,4)23-14/h5-7,14,16H,1,8-10H2,2-4H3/t14-,16?/m1/s1
InChIKeyALIHLZQBNUENJE-IURRXHLWSA-N
XLogP3.05
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole?
The IUPAC name of 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole (CID 89112619) is 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole.
What is the SMILES notation for 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole?
The canonical SMILES for 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole is C=C(C)C1Cc2cc([N+](=O)[O-])ccc2N1C[C@@H]1COC(C)(C)O1.
What is the InChIKey of 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole?
The InChIKey is ALIHLZQBNUENJE-IURRXHLWSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)16-8-12-7-13(19(20)21)5-6-15(12)18(16)9-14-10-22-17(3,4)23-14/h5-7,14,16H,1,8-10H2,2-4H3/t14-,16?/m1/s1.
What are the key properties of 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole?
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole has a molecular weight of 318.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-nitro-2-prop-1-en-2-yl-2,3-dihydroindole is sourced from PubChem (CID 89112619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).