3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione

C22H15N5O6 — CID 90957903

IUPAC3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCc1[nH]c2cc([N+](=O)[O-])ccc2c1C1=C(c2c(C)[nH]c3cc([N+](=O)[O-])ccc23)C(=O)NC1=O
InChIInChI=1S/C22H15N5O6/c1-9-17(13-5-3-11(26(30)31)7-15(13)23-9)19-20(22(29)25-21(19)28)18-10(2)24-16-8-12(27(32)33)4-6-14(16)18/h3-8,23-24H,1-2H3,(H,25,28,29)
InChIKeyLLZODCGHEONDQM-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.65
Rot. Bonds4

About 3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione

3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 90957903) has the molecular formula C22H15N5O6 and a molecular weight of 445.39 g/mol. Its IUPAC name is 3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID90957903
Molecular FormulaC22H15N5O6
Molecular Weight445.39 g/mol
Exact Mass445.10
IUPAC Name3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCc1[nH]c2cc([N+](=O)[O-])ccc2c1C1=C(c2c(C)[nH]c3cc([N+](=O)[O-])ccc23)C(=O)NC1=O
InChIInChI=1S/C22H15N5O6/c1-9-17(13-5-3-11(26(30)31)7-15(13)23-9)19-20(22(29)25-21(19)28)18-10(2)24-16-8-12(27(32)33)4-6-14(16)18/h3-8,23-24H,1-2H3,(H,25,28,29)
InChIKeyLLZODCGHEONDQM-UHFFFAOYSA-N
XLogP3.65
TPSA164.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.65
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-7-nitro-1H-quinolin-4-one
CID 10703350
4-(2-methyl-6-nitro-1H-indol-3-yl)-1,3-oxazol-2-amine
CID 82220684
7-nitro-1H-quinazoline-2,4-dione
CID 3398113
2-methyl-6-nitro-10H-acridin-9-one
CID 154179171
3-methyl-7-nitro-1H-quinolin-4-one
CID 10560102
6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
methyl 4-(2-methyl-6-nitro-1H-indol-3-yl)but-2-enoate
CID 72761189
2-methyl-6-nitro-1H-benzimidazol-3-ium
CID 5142307
3-methyl-6-nitro-9H-carbazole
CID 58160212
3,8-dinitro-11,12-dihydroindolo[2,3-a]carbazole
CID 11653124
7-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 15621612
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione (CID 90957903) is 3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione is Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C1=C(c2c(C)[nH]c3cc([N+](=O)[O-])ccc23)C(=O)NC1=O.
What is the InChIKey of 3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is LLZODCGHEONDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O6/c1-9-17(13-5-3-11(26(30)31)7-15(13)23-9)19-20(22(29)25-21(19)28)18-10(2)24-16-8-12(27(32)33)4-6-14(16)18/h3-8,23-24H,1-2H3,(H,25,28,29).
What are the key properties of 3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione?
3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 445.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-methyl-6-nitro-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 90957903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).