1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one

C19H15N3O3 — CID 102276840

IUPAC1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one
SMILESO=C1C(n2cccc2)c2cc([N+](=O)[O-])ccc2N1Cc1ccccc1
InChIInChI=1S/C19H15N3O3/c23-19-18(20-10-4-5-11-20)16-12-15(22(24)25)8-9-17(16)21(19)13-14-6-2-1-3-7-14/h1-12,18H,13H2
InChIKeyPNKDTBMDEBDSKA-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.53
Rot. Bonds4

About 1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one

1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one (PubChem CID 102276840) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one
PubChem CID102276840
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one
SMILESO=C1C(n2cccc2)c2cc([N+](=O)[O-])ccc2N1Cc1ccccc1
InChIInChI=1S/C19H15N3O3/c23-19-18(20-10-4-5-11-20)16-12-15(22(24)25)8-9-17(16)21(19)13-14-6-2-1-3-7-14/h1-12,18H,13H2
InChIKeyPNKDTBMDEBDSKA-UHFFFAOYSA-N
XLogP3.53
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 170748384
1-[(4-methoxyphenyl)methyl]-3-pyrrol-1-yl-3H-indol-2-one
CID 71728903
1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
CID 170748618
1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 142598896
1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
CID 24997215
1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
CID 5030007
3-amino-1-(cyclohexylmethyl)-5-nitro-3H-indol-2-one
CID 43254942
(3R)-3-amino-1-(cyclopropylmethyl)-5-nitro-3H-indol-2-one
CID 51601065
5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one
CID 155338349
1-benzyl-3-[(2-methoxy-5-nitrophenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 55622254
(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98176114
(2R)-1,3-dibenzyl-2-(2-fluorophenyl)-6-nitro-2H-quinazolin-4-one
CID 41200793

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one?
The IUPAC name of 1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one (CID 102276840) is 1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one.
What is the SMILES notation for 1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one?
The canonical SMILES for 1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one is O=C1C(n2cccc2)c2cc([N+](=O)[O-])ccc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one?
The InChIKey is PNKDTBMDEBDSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c23-19-18(20-10-4-5-11-20)16-12-15(22(24)25)8-9-17(16)21(19)13-14-6-2-1-3-7-14/h1-12,18H,13H2.
What are the key properties of 1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one?
1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one has a molecular weight of 333.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one is sourced from PubChem (CID 102276840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).