3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid

C24H31F2N3O4 — CID 67766675

IUPAC3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid
SMILESO=C(O)CC(CCN1CCCC1)c1c(C(=O)OCCN2CCCC2)[nH]c2cc(F)cc(F)c12
InChIInChI=1S/C24H31F2N3O4/c25-17-14-18(26)22-19(15-17)27-23(24(32)33-12-11-29-8-3-4-9-29)21(22)16(13-20(30)31)5-10-28-6-1-2-7-28/h14-16,27H,1-13H2,(H,30,31)
InChIKeyUUZBZJZGFZWBMM-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.74
Rot. Bonds10

About 3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid

3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid (PubChem CID 67766675) has the molecular formula C24H31F2N3O4 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid.

Molecular Properties

Compound Name3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid
PubChem CID67766675
Molecular FormulaC24H31F2N3O4
Molecular Weight463.53 g/mol
Exact Mass463.23
IUPAC Name3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid
SMILESO=C(O)CC(CCN1CCCC1)c1c(C(=O)OCCN2CCCC2)[nH]c2cc(F)cc(F)c12
InChIInChI=1S/C24H31F2N3O4/c25-17-14-18(26)22-19(15-17)27-23(24(32)33-12-11-29-8-3-4-9-29)21(22)16(13-20(30)31)5-10-28-6-1-2-7-28/h14-16,27H,1-13H2,(H,30,31)
InChIKeyUUZBZJZGFZWBMM-UHFFFAOYSA-N
XLogP3.74
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid?
The IUPAC name of 3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid (CID 67766675) is 3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid.
What is the SMILES notation for 3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid?
The canonical SMILES for 3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid is O=C(O)CC(CCN1CCCC1)c1c(C(=O)OCCN2CCCC2)[nH]c2cc(F)cc(F)c12.
What is the InChIKey of 3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid?
The InChIKey is UUZBZJZGFZWBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O4/c25-17-14-18(26)22-19(15-17)27-23(24(32)33-12-11-29-8-3-4-9-29)21(22)16(13-20(30)31)5-10-28-6-1-2-7-28/h14-16,27H,1-13H2,(H,30,31).
What are the key properties of 3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid?
3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid has a molecular weight of 463.53 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]-5-pyrrolidin-1-ylpentanoic acid is sourced from PubChem (CID 67766675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).