benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene

C44H46F2N4O6 — CID 143838719

IUPACbenzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene
SMILESC.COCc1ccccc1.O=C(c1c[nH]c2cc(F)ccc12)C1CCCN1C(=O)OCc1ccccc1.O=CN1CCCC1C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C21H19FN2O3.C14H13FN2O2.C8H10O.CH4/c22-15-8-9-16-17(12-23-18(16)11-15)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14;15-9-3-4-10-11(7-16-12(10)6-9)14(19)13-2-1-5-17(13)8-18;1-9-7-8-5-3-2-4-6-8;/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2;3-4,6-8,13,16H,1-2,5H2;2-6H,7H2,1H3;1H4
InChIKeyIKQJWRIJZHDEPK-UHFFFAOYSA-N
MW764.87 g/mol
LogP8.87
Rot. Bonds9

About benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene

benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene (PubChem CID 143838719) has the molecular formula C44H46F2N4O6 and a molecular weight of 764.87 g/mol. Its IUPAC name is benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene.

Molecular Properties

Compound Namebenzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene
PubChem CID143838719
Molecular FormulaC44H46F2N4O6
Molecular Weight764.87 g/mol
Exact Mass764.34
IUPAC Namebenzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene
SMILESC.COCc1ccccc1.O=C(c1c[nH]c2cc(F)ccc12)C1CCCN1C(=O)OCc1ccccc1.O=CN1CCCC1C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C21H19FN2O3.C14H13FN2O2.C8H10O.CH4/c22-15-8-9-16-17(12-23-18(16)11-15)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14;15-9-3-4-10-11(7-16-12(10)6-9)14(19)13-2-1-5-17(13)8-18;1-9-7-8-5-3-2-4-6-8;/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2;3-4,6-8,13,16H,1-2,5H2;2-6H,7H2,1H3;1H4
InChIKeyIKQJWRIJZHDEPK-UHFFFAOYSA-N
XLogP8.87
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.87
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 3190882
methyl 3-[[(2S)-1-[benzyl(methyl)amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoyl]-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
CID 57391133
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162645405
Benzyloxycarbonyl-Phe-D-Trp-D-Trp-amine
CID 15755336
methyl (2S,4S)-4-amino-2-[[(2S,4S)-4-amino-2-[3-[(1R,3R)-3-[[(2S,4S)-4-amino-2-[[(2S,4S)-4-amino-5-(1H-indol-3-yl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxopentanoyl]amino]-2-oxocyclohexyl]propanoylamino]-5-(1H-indol-3-yl)-3-oxopentanoyl]amino]-5-(1H-indol-3-yl)-3-oxopentanoate
CID 44404048
benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
CID 45268938
methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155519092
methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155520802
methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155533147
CID 129009981
CID 129009981
bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride
CID 90488766
Cbz-Arg-Ala-D-Trp-Phe-D-Pro-Pro-Nle-NH2
CID 14991675

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene?
The IUPAC name of benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene (CID 143838719) is benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene.
What is the SMILES notation for benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene?
The canonical SMILES for benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene is C.COCc1ccccc1.O=C(c1c[nH]c2cc(F)ccc12)C1CCCN1C(=O)OCc1ccccc1.O=CN1CCCC1C(=O)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene?
The InChIKey is IKQJWRIJZHDEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3.C14H13FN2O2.C8H10O.CH4/c22-15-8-9-16-17(12-23-18(16)11-15)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14;15-9-3-4-10-11(7-16-12(10)6-9)14(19)13-2-1-5-17(13)8-18;1-9-7-8-5-3-2-4-6-8;/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2;3-4,6-8,13,16H,1-2,5H2;2-6H,7H2,1H3;1H4.
What are the key properties of benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene?
benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene has a molecular weight of 764.87 g/mol, XLogP of 8.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carbaldehyde;methane;methoxymethylbenzene is sourced from PubChem (CID 143838719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).