4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide)

C61H57ClF3N9O7 — CID 159516927

IUPAC4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide)
SMILESFc1cccc2[nH]ccc12.O=C(Cl)C(=O)c1c[nH]c2cccc(F)c12.O=C(NC1CCN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)C1)c1ccccc1.O=C(NC1CCNC1)c1ccccc1.O=C(NC1CCNC1)c1ccccc1
InChIInChI=1S/C21H18FN3O3.2C11H14N2O.C10H5ClFNO2.C8H6FN/c22-16-7-4-8-17-18(16)15(11-23-17)19(26)21(28)25-10-9-14(12-25)24-20(27)13-5-2-1-3-6-13;2*14-11(9-4-2-1-3-5-9)13-10-6-7-12-8-10;11-10(15)9(14)5-4-13-7-3-1-2-6(12)8(5)7;9-7-2-1-3-8-6(7)4-5-10-8/h1-8,11,14,23H,9-10,12H2,(H,24,27);2*1-5,10,12H,6-8H2,(H,13,14);1-4,13H;1-5,10H
InChIKeyMBHWZHJGTCYBDC-UHFFFAOYSA-N
MW1120.63 g/mol
LogP8.64
Rot. Bonds10

About 4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide)

4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide) (PubChem CID 159516927) has the molecular formula C61H57ClF3N9O7 and a molecular weight of 1120.63 g/mol. Its IUPAC name is 4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide).

Molecular Properties

Compound Name4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide)
PubChem CID159516927
Molecular FormulaC61H57ClF3N9O7
Molecular Weight1120.63 g/mol
Exact Mass1119.40
IUPAC Name4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide)
SMILESFc1cccc2[nH]ccc12.O=C(Cl)C(=O)c1c[nH]c2cccc(F)c12.O=C(NC1CCN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)C1)c1ccccc1.O=C(NC1CCNC1)c1ccccc1.O=C(NC1CCNC1)c1ccccc1
InChIInChI=1S/C21H18FN3O3.2C11H14N2O.C10H5ClFNO2.C8H6FN/c22-16-7-4-8-17-18(16)15(11-23-17)19(26)21(28)25-10-9-14(12-25)24-20(27)13-5-2-1-3-6-13;2*14-11(9-4-2-1-3-5-9)13-10-6-7-12-8-10;11-10(15)9(14)5-4-13-7-3-1-2-6(12)8(5)7;9-7-2-1-3-8-6(7)4-5-10-8/h1-8,11,14,23H,9-10,12H2,(H,24,27);2*1-5,10,12H,6-8H2,(H,13,14);1-4,13H;1-5,10H
InChIKeyMBHWZHJGTCYBDC-UHFFFAOYSA-N
XLogP8.64
TPSA230.25 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.63
LogP ≤ 58.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide) with MolForge

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Launch Full Analysis

Related Compounds

substance P (4-11), Pro(4)-Trp-(7,9,10)-Phe(11)-
CID 16131296
(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768776
(2S)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768790
Tryptophyl-arginyl-tryptophyl-tryptophyl-tryptophyl-tryptophanamide
CID 49768327
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
CID 10440529
N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 18573377
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-[2-(1H-indol-2-yl)ethyl]-1H-indole-7-carboxamide
CID 71597100
Ilpwkwpwwpwpp-NH2
CID 16197752
Lpwkwpwwpwpp-NH2
CID 16197753
Ilpwkwpwwpwp-NH2
CID 16197754
Ilawkwawwawpp-NH2
CID 16197757
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 18573387

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide)?
The IUPAC name of 4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide) (CID 159516927) is 4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide).
What is the SMILES notation for 4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide)?
The canonical SMILES for 4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide) is Fc1cccc2[nH]ccc12.O=C(Cl)C(=O)c1c[nH]c2cccc(F)c12.O=C(NC1CCN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)C1)c1ccccc1.O=C(NC1CCNC1)c1ccccc1.O=C(NC1CCNC1)c1ccccc1.
What is the InChIKey of 4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide)?
The InChIKey is MBHWZHJGTCYBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3.2C11H14N2O.C10H5ClFNO2.C8H6FN/c22-16-7-4-8-17-18(16)15(11-23-17)19(26)21(28)25-10-9-14(12-25)24-20(27)13-5-2-1-3-6-13;2*14-11(9-4-2-1-3-5-9)13-10-6-7-12-8-10;11-10(15)9(14)5-4-13-7-3-1-2-6(12)8(5)7;9-7-2-1-3-8-6(7)4-5-10-8/h1-8,11,14,23H,9-10,12H2,(H,24,27);2*1-5,10,12H,6-8H2,(H,13,14);1-4,13H;1-5,10H.
What are the key properties of 4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide)?
4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide) has a molecular weight of 1120.63 g/mol, XLogP of 8.64, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1H-indole;2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl chloride;N-[1-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]benzamide;bis(N-pyrrolidin-3-ylbenzamide) is sourced from PubChem (CID 159516927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).