6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride

C31H39ClN6O6 — CID 87464518

IUPAC6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride
SMILESCC(C)n1cc(C(=O)C(=O)NCCN2CCCCC2)c2ccc([N+](=O)[O-])cc21.CC(C)n1ccc2ccc([N+](=O)[O-])cc21.Cl
InChIInChI=1S/C20H26N4O4.C11H12N2O2.ClH/c1-14(2)23-13-17(16-7-6-15(24(27)28)12-18(16)23)19(25)20(26)21-8-11-22-9-4-3-5-10-22;1-8(2)12-6-5-9-3-4-10(13(14)15)7-11(9)12;/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,21,26);3-8H,1-2H3;1H
InChIKeyFDDZPZZGFVSGTP-UHFFFAOYSA-N
MW627.14 g/mol
LogP6.47
Rot. Bonds9

About 6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride

6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride (PubChem CID 87464518) has the molecular formula C31H39ClN6O6 and a molecular weight of 627.14 g/mol. Its IUPAC name is 6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride
PubChem CID87464518
Molecular FormulaC31H39ClN6O6
Molecular Weight627.14 g/mol
Exact Mass626.26
IUPAC Name6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride
SMILESCC(C)n1cc(C(=O)C(=O)NCCN2CCCCC2)c2ccc([N+](=O)[O-])cc21.CC(C)n1ccc2ccc([N+](=O)[O-])cc21.Cl
InChIInChI=1S/C20H26N4O4.C11H12N2O2.ClH/c1-14(2)23-13-17(16-7-6-15(24(27)28)12-18(16)23)19(25)20(26)21-8-11-22-9-4-3-5-10-22;1-8(2)12-6-5-9-3-4-10(13(14)15)7-11(9)12;/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,21,26);3-8H,1-2H3;1H
InChIKeyFDDZPZZGFVSGTP-UHFFFAOYSA-N
XLogP6.47
TPSA145.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride?
The IUPAC name of 6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride (CID 87464518) is 6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride.
What is the SMILES notation for 6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride?
The canonical SMILES for 6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride is CC(C)n1cc(C(=O)C(=O)NCCN2CCCCC2)c2ccc([N+](=O)[O-])cc21.CC(C)n1ccc2ccc([N+](=O)[O-])cc21.Cl.
What is the InChIKey of 6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride?
The InChIKey is FDDZPZZGFVSGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4.C11H12N2O2.ClH/c1-14(2)23-13-17(16-7-6-15(24(27)28)12-18(16)23)19(25)20(26)21-8-11-22-9-4-3-5-10-22;1-8(2)12-6-5-9-3-4-10(13(14)15)7-11(9)12;/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,21,26);3-8H,1-2H3;1H.
What are the key properties of 6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride?
6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride has a molecular weight of 627.14 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-propan-2-ylindole;2-(6-nitro-1-propan-2-ylindol-3-yl)-2-oxo-N-(2-piperidin-1-ylethyl)acetamide;hydrochloride is sourced from PubChem (CID 87464518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).