(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone

C20H20N4O5 — CID 16582546

IUPAC(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H20N4O5/c25-20(22-11-8-14-4-6-16(23(26)27)13-18(14)22)15-5-7-17(19(12-15)24(28)29)21-9-2-1-3-10-21/h4-7,12-13H,1-3,8-11H2
InChIKeyPVLUNUHEBUBRDM-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.70
Rot. Bonds4

About (6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone

(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone (PubChem CID 16582546) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
PubChem CID16582546
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H20N4O5/c25-20(22-11-8-14-4-6-16(23(26)27)13-18(14)22)15-5-7-17(19(12-15)24(28)29)21-9-2-1-3-10-21/h4-7,12-13H,1-3,8-11H2
InChIKeyPVLUNUHEBUBRDM-UHFFFAOYSA-N
XLogP3.70
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
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'}

Analyze (6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-morpholin-4-yl-3-nitrophenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 16582545
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 4876796
3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile
CID 16603335
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
N-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)phenyl]benzenesulfonamide
CID 37162744
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581

Frequently Asked Questions

What is the IUPAC name of (6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The IUPAC name of (6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone (CID 16582546) is (6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for (6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The canonical SMILES for (6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The InChIKey is PVLUNUHEBUBRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c25-20(22-11-8-14-4-6-16(23(26)27)13-18(14)22)15-5-7-17(19(12-15)24(28)29)21-9-2-1-3-10-21/h4-7,12-13H,1-3,8-11H2.
What are the key properties of (6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone?
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone has a molecular weight of 396.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 16582546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).