[(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate

C30H34F2N4O3 — CID 139403469

IUPAC[(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate
SMILESCOC[C@@H]1CN[C@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3)[nH]c3cc(F)ccc23)C1
InChIInChI=1S/C30H34F2N4O3/c1-16(37)39-22-10-21(34-14-22)12-26-24-6-4-19(32)9-28(24)36-30(26)29-25(11-20-7-17(13-33-20)15-38-2)23-5-3-18(31)8-27(23)35-29/h3-6,8-9,17,20-22,33-36H,7,10-15H2,1-2H3/t17-,20-,21-,22-/m0/s1
InChIKeyCDMYIOMHLXSGDN-MQGJPIDWSA-N
MW536.62 g/mol
LogP4.60
Rot. Bonds8

About [(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate

[(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate (PubChem CID 139403469) has the molecular formula C30H34F2N4O3 and a molecular weight of 536.62 g/mol. Its IUPAC name is [(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate
PubChem CID139403469
Molecular FormulaC30H34F2N4O3
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name[(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate
SMILESCOC[C@@H]1CN[C@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3)[nH]c3cc(F)ccc23)C1
InChIInChI=1S/C30H34F2N4O3/c1-16(37)39-22-10-21(34-14-22)12-26-24-6-4-19(32)9-28(24)36-30(26)29-25(11-20-7-17(13-33-20)15-38-2)23-5-3-18(31)8-27(23)35-29/h3-6,8-9,17,20-22,33-36H,7,10-15H2,1-2H3/t17-,20-,21-,22-/m0/s1
InChIKeyCDMYIOMHLXSGDN-MQGJPIDWSA-N
XLogP4.60
TPSA91.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate (CID 139403469) is [(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate is COC[C@@H]1CN[C@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3)[nH]c3cc(F)ccc23)C1.
What is the InChIKey of [(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate?
The InChIKey is CDMYIOMHLXSGDN-MQGJPIDWSA-N. The full InChI is InChI=1S/C30H34F2N4O3/c1-16(37)39-22-10-21(34-14-22)12-26-24-6-4-19(32)9-28(24)36-30(26)29-25(11-20-7-17(13-33-20)15-38-2)23-5-3-18(31)8-27(23)35-29/h3-6,8-9,17,20-22,33-36H,7,10-15H2,1-2H3/t17-,20-,21-,22-/m0/s1.
What are the key properties of [(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate?
[(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate has a molecular weight of 536.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 139403469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).