methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate

C17H17N3O4 — CID 133435607

IUPACmethyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(Nc2ccc3c(c2)N(C)CC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c1-19-8-7-11-3-4-13(10-16(11)19)18-12-5-6-15(20(22)23)14(9-12)17(21)24-2/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyHIPNHHZXZISNEV-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.12
Rot. Bonds4

About methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate

methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate (PubChem CID 133435607) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate
PubChem CID133435607
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Namemethyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(Nc2ccc3c(c2)N(C)CC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c1-19-8-7-11-3-4-13(10-16(11)19)18-12-5-6-15(20(22)23)14(9-12)17(21)24-2/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyHIPNHHZXZISNEV-UHFFFAOYSA-N
XLogP3.12
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate (CID 133435607) is methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate is COC(=O)c1cc(Nc2ccc3c(c2)N(C)CC3)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate?
The InChIKey is HIPNHHZXZISNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-19-8-7-11-3-4-13(10-16(11)19)18-12-5-6-15(20(22)23)14(9-12)17(21)24-2/h3-6,9-10,18H,7-8H2,1-2H3.
What are the key properties of methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate?
methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate has a molecular weight of 327.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate is sourced from PubChem (CID 133435607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).