3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one

C20H20N4O4 — CID 133320785

IUPAC3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cc([N+](=O)[O-])ccc1NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H20N4O4/c25-20-23(10-11-28-20)19-12-15(24(26)27)7-8-18(19)21-9-3-4-14-13-22-17-6-2-1-5-16(14)17/h1-2,5-8,12-13,21-22H,3-4,9-11H2
InChIKeyYFBOMSSNQOPOGU-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.08
Rot. Bonds7

About 3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one

3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one (PubChem CID 133320785) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
PubChem CID133320785
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cc([N+](=O)[O-])ccc1NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H20N4O4/c25-20-23(10-11-28-20)19-12-15(24(26)27)7-8-18(19)21-9-3-4-14-13-22-17-6-2-1-5-16(14)17/h1-2,5-8,12-13,21-22H,3-4,9-11H2
InChIKeyYFBOMSSNQOPOGU-UHFFFAOYSA-N
XLogP4.08
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one (CID 133320785) is 3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one is O=C1OCCN1c1cc([N+](=O)[O-])ccc1NCCCc1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The InChIKey is YFBOMSSNQOPOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-20-23(10-11-28-20)19-12-15(24(26)27)7-8-18(19)21-9-3-4-14-13-22-17-6-2-1-5-16(14)17/h1-2,5-8,12-13,21-22H,3-4,9-11H2.
What are the key properties of 3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one has a molecular weight of 380.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 133320785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).