5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole

C19H18FN3O2 — CID 110453659

IUPAC5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole
SMILESO=[N+]([O-])c1cccc(C(c2c[nH]c3ccc(F)cc23)N2CCCC2)c1
InChIInChI=1S/C19H18FN3O2/c20-14-6-7-18-16(11-14)17(12-21-18)19(22-8-1-2-9-22)13-4-3-5-15(10-13)23(24)25/h3-7,10-12,19,21H,1-2,8-9H2
InChIKeyNCTZUXYMBSXFNU-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.40
Rot. Bonds4

About 5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole

5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole (PubChem CID 110453659) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole.

Molecular Properties

Compound Name5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole
PubChem CID110453659
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole
SMILESO=[N+]([O-])c1cccc(C(c2c[nH]c3ccc(F)cc23)N2CCCC2)c1
InChIInChI=1S/C19H18FN3O2/c20-14-6-7-18-16(11-14)17(12-21-18)19(22-8-1-2-9-22)13-4-3-5-15(10-13)23(24)25/h3-7,10-12,19,21H,1-2,8-9H2
InChIKeyNCTZUXYMBSXFNU-UHFFFAOYSA-N
XLogP4.40
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole
CID 110453833
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
3-(4-fluorophenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 91635094
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
5-fluoro-3-[2-nitro-1-(2-nitrophenyl)ethyl]-1H-indole
CID 46901323
3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one
CID 171979648
1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285033
2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
6-fluoro-N-[1-(3-nitrophenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 146132552
1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine
CID 171272406

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole?
The IUPAC name of 5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole (CID 110453659) is 5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole.
What is the SMILES notation for 5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole?
The canonical SMILES for 5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole is O=[N+]([O-])c1cccc(C(c2c[nH]c3ccc(F)cc23)N2CCCC2)c1.
What is the InChIKey of 5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole?
The InChIKey is NCTZUXYMBSXFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c20-14-6-7-18-16(11-14)17(12-21-18)19(22-8-1-2-9-22)13-4-3-5-15(10-13)23(24)25/h3-7,10-12,19,21H,1-2,8-9H2.
What are the key properties of 5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole?
5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole has a molecular weight of 339.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-1H-indole is sourced from PubChem (CID 110453659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).