4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole

C20H21FN2O2 — CID 53255305

IUPAC4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole
SMILESCCCCCCc1[nH]c2cccc(F)c2c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21FN2O2/c1-2-3-4-5-11-16-19(14-9-6-7-13-18(14)23(24)25)20-15(21)10-8-12-17(20)22-16/h6-10,12-13,22H,2-5,11H2,1H3
InChIKeyVQHREJWTNPTLBR-UHFFFAOYSA-N
MW340.40 g/mol
LogP6.01
Rot. Bonds7

About 4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole

4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole (PubChem CID 53255305) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole.

Molecular Properties

Compound Name4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole
PubChem CID53255305
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole
SMILESCCCCCCc1[nH]c2cccc(F)c2c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21FN2O2/c1-2-3-4-5-11-16-19(14-9-6-7-13-18(14)23(24)25)20-15(21)10-8-12-17(20)22-16/h6-10,12-13,22H,2-5,11H2,1H3
InChIKeyVQHREJWTNPTLBR-UHFFFAOYSA-N
XLogP6.01
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-2-hexyl-1H-indole
CID 86023590
2,5-bis(2-nitrophenyl)-1,4-bis(4-octylphenyl)pyrrolo[3,2-b]pyrrole
CID 132516807
1-(5-methyldodecan-5-yl)-2-nitrobenzene
CID 134225641
1-fluoro-2-nitro-3-octoxybenzene
CID 63504973
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CID 86091351
1-nitro-2-propan-2-yl-3-tridecylbenzene
CID 154364916
heptyl 2-nitrobenzenesulfonate
CID 19702404
10,10-dimethyl-9-(2-nitrophenyl)-5H-indeno[1,2-b]indole
CID 90257397
4-(2-fluorophenyl)-5-heptyl-1H-pyrazol-3-amine
CID 63525723
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
2-octyl-3-phenyl-1H-quinolin-4-one
CID 135391605
1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one
CID 104831813

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole?
The IUPAC name of 4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole (CID 53255305) is 4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole.
What is the SMILES notation for 4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole?
The canonical SMILES for 4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole is CCCCCCc1[nH]c2cccc(F)c2c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole?
The InChIKey is VQHREJWTNPTLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-2-3-4-5-11-16-19(14-9-6-7-13-18(14)23(24)25)20-15(21)10-8-12-17(20)22-16/h6-10,12-13,22H,2-5,11H2,1H3.
What are the key properties of 4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole?
4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole has a molecular weight of 340.40 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-hexyl-3-(2-nitrophenyl)-1H-indole is sourced from PubChem (CID 53255305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).