6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone

C23H27N5O5 — CID 87958898

IUPAC6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1CCc2ccc([N+](=O)[O-])cc21.O=[N+]([O-])c1ccc2c(c1)NCC2
InChIInChI=1S/C15H19N3O3.C8H8N2O2/c19-15(11-16-7-2-1-3-8-16)17-9-6-12-4-5-13(18(20)21)10-14(12)17;11-10(12)7-2-1-6-3-4-9-8(6)5-7/h4-5,10H,1-3,6-9,11H2;1-2,5,9H,3-4H2
InChIKeyZZIGVORJZPBPLO-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.53
Rot. Bonds4

About 6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone

6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone (PubChem CID 87958898) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone
PubChem CID87958898
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone
SMILESO=C(CN1CCCCC1)N1CCc2ccc([N+](=O)[O-])cc21.O=[N+]([O-])c1ccc2c(c1)NCC2
InChIInChI=1S/C15H19N3O3.C8H8N2O2/c19-15(11-16-7-2-1-3-8-16)17-9-6-12-4-5-13(18(20)21)10-14(12)17;11-10(12)7-2-1-6-3-4-9-8(6)5-7/h4-5,10H,1-3,6-9,11H2;1-2,5,9H,3-4H2
InChIKeyZZIGVORJZPBPLO-UHFFFAOYSA-N
XLogP3.53
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 174698531
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903919
2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 86919321
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 120762100
1-(6-amino-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone
CID 20773361
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908515
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone?
The IUPAC name of 6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone (CID 87958898) is 6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone.
What is the SMILES notation for 6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone?
The canonical SMILES for 6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone is O=C(CN1CCCCC1)N1CCc2ccc([N+](=O)[O-])cc21.O=[N+]([O-])c1ccc2c(c1)NCC2.
What is the InChIKey of 6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone?
The InChIKey is ZZIGVORJZPBPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.C8H8N2O2/c19-15(11-16-7-2-1-3-8-16)17-9-6-12-4-5-13(18(20)21)10-14(12)17;11-10(12)7-2-1-6-3-4-9-8(6)5-7/h4-5,10H,1-3,6-9,11H2;1-2,5,9H,3-4H2.
What are the key properties of 6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone?
6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone has a molecular weight of 453.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2,3-dihydro-1H-indole;1-(6-nitro-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone is sourced from PubChem (CID 87958898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).