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

C24H31F2N3O4 — CID 67766673

IUPAC2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid
SMILESCC(C(Cc1c(C(=O)OCCN2CCCC2)[nH]c2cc(F)cc(F)c12)C(=O)O)N1CCCC1
InChIInChI=1S/C24H31F2N3O4/c1-15(29-8-4-5-9-29)17(23(30)31)14-18-21-19(26)12-16(25)13-20(21)27-22(18)24(32)33-11-10-28-6-2-3-7-28/h12-13,15,17,27H,2-11,14H2,1H3,(H,30,31)
InChIKeySZEPAFAIDCEQDT-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.43
Rot. Bonds9

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

2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid (PubChem CID 67766673) has the molecular formula C24H31F2N3O4 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid
PubChem CID67766673
Molecular FormulaC24H31F2N3O4
Molecular Weight463.53 g/mol
Exact Mass463.23
IUPAC Name2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid
SMILESCC(C(Cc1c(C(=O)OCCN2CCCC2)[nH]c2cc(F)cc(F)c12)C(=O)O)N1CCCC1
InChIInChI=1S/C24H31F2N3O4/c1-15(29-8-4-5-9-29)17(23(30)31)14-18-21-19(26)12-16(25)13-20(21)27-22(18)24(32)33-11-10-28-6-2-3-7-28/h12-13,15,17,27H,2-11,14H2,1H3,(H,30,31)
InChIKeySZEPAFAIDCEQDT-UHFFFAOYSA-N
XLogP3.43
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid (CID 67766673) is 2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid is CC(C(Cc1c(C(=O)OCCN2CCCC2)[nH]c2cc(F)cc(F)c12)C(=O)O)N1CCCC1.
What is the InChIKey of 2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid?
The InChIKey is SZEPAFAIDCEQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O4/c1-15(29-8-4-5-9-29)17(23(30)31)14-18-21-19(26)12-16(25)13-20(21)27-22(18)24(32)33-11-10-28-6-2-3-7-28/h12-13,15,17,27H,2-11,14H2,1H3,(H,30,31).
What are the key properties of 2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid?
2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid has a molecular weight of 463.53 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-difluoro-2-(2-pyrrolidin-1-ylethoxycarbonyl)-1H-indol-3-yl]methyl]-3-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 67766673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).