2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate

C39H44F2N4O2 — CID 58540617

IUPAC2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate
SMILESCCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2)c2ccc(F)cc21
InChIInChI=1S/C39H44F2N4O2/c1-3-18-44-36-21-28(40)12-14-32(36)34(23-30-6-4-16-42-30)38(44)26-8-10-27(11-9-26)39-35(24-31-7-5-17-43-31)33-15-13-29(41)22-37(33)45(39)19-20-47-25(2)46/h8-15,21-22,30-31,42-43H,3-7,16-20,23-24H2,1-2H3/t30-,31-/m0/s1
InChIKeyAYPVVBCUTQGRDR-CONSDPRKSA-N
MW638.80 g/mol
LogP7.77
Rot. Bonds11

About 2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate

2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate (PubChem CID 58540617) has the molecular formula C39H44F2N4O2 and a molecular weight of 638.80 g/mol. Its IUPAC name is 2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate
PubChem CID58540617
Molecular FormulaC39H44F2N4O2
Molecular Weight638.80 g/mol
Exact Mass638.34
IUPAC Name2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate
SMILESCCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2)c2ccc(F)cc21
InChIInChI=1S/C39H44F2N4O2/c1-3-18-44-36-21-28(40)12-14-32(36)34(23-30-6-4-16-42-30)38(44)26-8-10-27(11-9-26)39-35(24-31-7-5-17-43-31)33-15-13-29(41)22-37(33)45(39)19-20-47-25(2)46/h8-15,21-22,30-31,42-43H,3-7,16-20,23-24H2,1-2H3/t30-,31-/m0/s1
InChIKeyAYPVVBCUTQGRDR-CONSDPRKSA-N
XLogP7.77
TPSA60.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate?
The IUPAC name of 2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate (CID 58540617) is 2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate?
The canonical SMILES for 2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate is CCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2)c2ccc(F)cc21.
What is the InChIKey of 2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate?
The InChIKey is AYPVVBCUTQGRDR-CONSDPRKSA-N. The full InChI is InChI=1S/C39H44F2N4O2/c1-3-18-44-36-21-28(40)12-14-32(36)34(23-30-6-4-16-42-30)38(44)26-8-10-27(11-9-26)39-35(24-31-7-5-17-43-31)33-15-13-29(41)22-37(33)45(39)19-20-47-25(2)46/h8-15,21-22,30-31,42-43H,3-7,16-20,23-24H2,1-2H3/t30-,31-/m0/s1.
What are the key properties of 2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate?
2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate has a molecular weight of 638.80 g/mol, XLogP of 7.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate is sourced from PubChem (CID 58540617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).