2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole

C21H24N2O2 — CID 101392784

IUPAC2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole
SMILESCCC(C(CCc1ccccc1)c1c(C)[nH]c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C21H24N2O2/c1-3-20(23(24)25)18(14-13-16-9-5-4-6-10-16)21-15(2)22-19-12-8-7-11-17(19)21/h4-12,18,20,22H,3,13-14H2,1-2H3
InChIKeyAHRKQPNOFHZWMF-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.25
Rot. Bonds7

About 2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole

2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole (PubChem CID 101392784) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole.

Molecular Properties

Compound Name2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole
PubChem CID101392784
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole
SMILESCCC(C(CCc1ccccc1)c1c(C)[nH]c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C21H24N2O2/c1-3-20(23(24)25)18(14-13-16-9-5-4-6-10-16)21-15(2)22-19-12-8-7-11-17(19)21/h4-12,18,20,22H,3,13-14H2,1-2H3
InChIKeyAHRKQPNOFHZWMF-UHFFFAOYSA-N
XLogP5.25
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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 2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole?
The IUPAC name of 2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole (CID 101392784) is 2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole.
What is the SMILES notation for 2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole?
The canonical SMILES for 2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole is CCC(C(CCc1ccccc1)c1c(C)[nH]c2ccccc12)[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole?
The InChIKey is AHRKQPNOFHZWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-20(23(24)25)18(14-13-16-9-5-4-6-10-16)21-15(2)22-19-12-8-7-11-17(19)21/h4-12,18,20,22H,3,13-14H2,1-2H3.
What are the key properties of 2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole?
2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole has a molecular weight of 336.44 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-nitro-1-phenylhexan-3-yl)-1H-indole is sourced from PubChem (CID 101392784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).