3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole

C22H16N4O4 — CID 139241936

IUPAC3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole
SMILESO=[N+]([O-])c1ccc2[nH]cc(C(C3=CC=CC3)c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1
InChIInChI=1S/C22H16N4O4/c27-25(28)14-5-7-20-16(9-14)18(11-23-20)22(13-3-1-2-4-13)19-12-24-21-8-6-15(26(29)30)10-17(19)21/h1-3,5-12,22-24H,4H2
InChIKeyMXICRIUVQWNPKQ-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.48
Rot. Bonds5

About 3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole

3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole (PubChem CID 139241936) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole.

Molecular Properties

Compound Name3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole
PubChem CID139241936
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole
SMILESO=[N+]([O-])c1ccc2[nH]cc(C(C3=CC=CC3)c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1
InChIInChI=1S/C22H16N4O4/c27-25(28)14-5-7-20-16(9-14)18(11-23-20)22(13-3-1-2-4-13)19-12-24-21-8-6-15(26(29)30)10-17(19)21/h1-3,5-12,22-24H,4H2
InChIKeyMXICRIUVQWNPKQ-UHFFFAOYSA-N
XLogP5.48
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.48
H-Bond Donors ≤ 52
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

methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate
CID 125474614
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
(5-nitro-1H-indol-3-yl)-piperidin-3-ylmethanol
CID 43329878
4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline
CID 166445702
1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione
CID 70365665
(1S)-1-(6-nitro-1H-indol-3-yl)ethanamine
CID 82758109
N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine
CID 18882
5-nitro-1H-indole-3-sulfinic acid
CID 165454900
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
3-cyclohexyl-5-nitro-1H-indole
CID 90152657
N-hydroxy-7,7-bis(5-nitro-1H-indol-3-yl)heptanamide
CID 45269423
3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole
CID 101447776

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole?
The IUPAC name of 3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole (CID 139241936) is 3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole.
What is the SMILES notation for 3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole?
The canonical SMILES for 3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole is O=[N+]([O-])c1ccc2[nH]cc(C(C3=CC=CC3)c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1.
What is the InChIKey of 3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole?
The InChIKey is MXICRIUVQWNPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-25(28)14-5-7-20-16(9-14)18(11-23-20)22(13-3-1-2-4-13)19-12-24-21-8-6-15(26(29)30)10-17(19)21/h1-3,5-12,22-24H,4H2.
What are the key properties of 3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole?
3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole has a molecular weight of 400.39 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole is sourced from PubChem (CID 139241936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).