1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine

C28H38N6O2 — CID 127031857

IUPAC1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
SMILESCC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C28H38N6O2/c1-21(2)32-16-14-31(15-17-32)13-10-29-24-8-11-33(12-9-24)25-5-3-4-22(18-25)28-20-23-19-26(34(35)36)6-7-27(23)30-28/h3-7,18-21,24,29-30H,8-17H2,1-2H3
InChIKeyQOGCSASIXKSUDD-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.33
Rot. Bonds8

About 1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine

1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine (PubChem CID 127031857) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
PubChem CID127031857
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
SMILESCC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C28H38N6O2/c1-21(2)32-16-14-31(15-17-32)13-10-29-24-8-11-33(12-9-24)25-5-3-4-22(18-25)28-20-23-19-26(34(35)36)6-7-27(23)30-28/h3-7,18-21,24,29-30H,8-17H2,1-2H3
InChIKeyQOGCSASIXKSUDD-UHFFFAOYSA-N
XLogP4.33
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.33
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The IUPAC name of 1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine (CID 127031857) is 1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine is CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of 1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The InChIKey is QOGCSASIXKSUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-21(2)32-16-14-31(15-17-32)13-10-29-24-8-11-33(12-9-24)25-5-3-4-22(18-25)28-20-23-19-26(34(35)36)6-7-27(23)30-28/h3-7,18-21,24,29-30H,8-17H2,1-2H3.
What are the key properties of 1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine has a molecular weight of 490.65 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 127031857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).