[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone

C28H20F3N3O6 — CID 46102981

IUPAC[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc([N+](=O)[O-])o1)C3c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C28H20F3N3O6/c1-38-15-6-7-20-18(14-15)16-12-13-33(27(35)23-10-11-24(40-23)34(36)37)26(25(16)32-20)22-9-8-21(39-22)17-4-2-3-5-19(17)28(29,30)31/h2-11,14,26,32H,12-13H2,1H3
InChIKeyHAAZNOUQOQYBCN-UHFFFAOYSA-N
MW551.48 g/mol
LogP6.74
Rot. Bonds5

About [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone

[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 46102981) has the molecular formula C28H20F3N3O6 and a molecular weight of 551.48 g/mol. Its IUPAC name is [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID46102981
Molecular FormulaC28H20F3N3O6
Molecular Weight551.48 g/mol
Exact Mass551.13
IUPAC Name[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc([N+](=O)[O-])o1)C3c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C28H20F3N3O6/c1-38-15-6-7-20-18(14-15)16-12-13-33(27(35)23-10-11-24(40-23)34(36)37)26(25(16)32-20)22-9-8-21(39-22)17-4-2-3-5-19(17)28(29,30)31/h2-11,14,26,32H,12-13H2,1H3
InChIKeyHAAZNOUQOQYBCN-UHFFFAOYSA-N
XLogP6.74
TPSA114.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-methoxy-N-(3-methoxypropyl)furo[2,3-b]quinoline-2-carboxamide
CID 20853842
(6R)-1-benzyl-6-[(4-fluorophenoxy)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600621
(6S)-6-benzyl-1-(furan-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600626
N-(1-benzylpiperidin-4-yl)-6-methoxyfuro[2,3-b]quinoline-2-carboxamide
CID 3237492
6-Methoxy-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}carbonyl)furo[2,3-b]quinoline
CID 3238729
2-{[4-(2-Fluorophenyl)piperazin-1-yl]carbonyl}-6-methoxyfuro[2,3-b]quinoline
CID 3245575
N-(3-ethoxypropyl)-6-methoxyfuro[2,3-b]quinoline-2-carboxamide
CID 16001248
CID 24761124
CID 24761124
(1-Benzo[1,3]dioxol-5-yl-1,3,4,9-tetrahydro-beta-carbolin-2-yl)-[5-(2-nitro-phenyl)-furan-2-yl]-methanone
CID 44377881
(1-Benzo[1,3]dioxol-5-yl-1,3,4,9-tetrahydro-beta-carbolin-2-yl)-[5-(3-nitro-phenyl)-furan-2-yl]-methanone
CID 44378056
(1-Benzo[1,3]dioxol-5-yl-1,3,4,9-tetrahydro-beta-carbolin-2-yl)-[5-(4-nitro-phenyl)-furan-2-yl]-methanone
CID 44378187
Ethyl 5-(3-(4-(2-furoyl)piperazin-1-yl)propoxy)-1H-indole-2-carboxylate
CID 45112567

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone (CID 46102981) is [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc([N+](=O)[O-])o1)C3c1ccc(-c2ccccc2C(F)(F)F)o1.
What is the InChIKey of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is HAAZNOUQOQYBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O6/c1-38-15-6-7-20-18(14-15)16-12-13-33(27(35)23-10-11-24(40-23)34(36)37)26(25(16)32-20)22-9-8-21(39-22)17-4-2-3-5-19(17)28(29,30)31/h2-11,14,26,32H,12-13H2,1H3.
What are the key properties of [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone?
[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 551.48 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 46102981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).