(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

C22H21FN4O3 — CID 30858144

IUPAC(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C22H21FN4O3/c23-15-4-5-18-16(12-15)17-13-26(10-7-19(17)24-18)22(28)14-3-6-20(21(11-14)27(29)30)25-8-1-2-9-25/h3-6,11-12,24H,1-2,7-10,13H2
InChIKeyXXXXWQFKQHZUGH-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.01
Rot. Bonds3

About (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 30858144) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
PubChem CID30858144
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C22H21FN4O3/c23-15-4-5-18-16(12-15)17-13-26(10-7-19(17)24-18)22(28)14-3-6-20(21(11-14)27(29)30)25-8-1-2-9-25/h3-6,11-12,24H,1-2,7-10,13H2
InChIKeyXXXXWQFKQHZUGH-UHFFFAOYSA-N
XLogP4.01
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 108743249
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
4-(3-nitro-4-piperidin-1-ylbenzoyl)piperazin-2-one
CID 4883131
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 32836266
methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757017
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27828095
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838

Frequently Asked Questions

What is the IUPAC name of (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (CID 30858144) is (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is XXXXWQFKQHZUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-15-4-5-18-16(12-15)17-13-26(10-7-19(17)24-18)22(28)14-3-6-20(21(11-14)27(29)30)25-8-1-2-9-25/h3-6,11-12,24H,1-2,7-10,13H2.
What are the key properties of (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 408.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 30858144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).