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

C24H31Cl2N3O6 — CID 57248333

IUPAC3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid
SMILESO=C(O)CC(CCN1CCOCC1)c1c(C(=O)OCCN2CCOCC2)[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C24H31Cl2N3O6/c25-17-14-18(26)22-19(15-17)27-23(24(32)35-12-7-29-5-10-34-11-6-29)21(22)16(13-20(30)31)1-2-28-3-8-33-9-4-28/h14-16,27H,1-13H2,(H,30,31)
InChIKeyKSTCCUKJOZQZSU-UHFFFAOYSA-N
MW528.43 g/mol
LogP3.24
Rot. Bonds10

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

3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid (PubChem CID 57248333) has the molecular formula C24H31Cl2N3O6 and a molecular weight of 528.43 g/mol. Its IUPAC name is 3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid.

Molecular Properties

Compound Name3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid
PubChem CID57248333
Molecular FormulaC24H31Cl2N3O6
Molecular Weight528.43 g/mol
Exact Mass527.16
IUPAC Name3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid
SMILESO=C(O)CC(CCN1CCOCC1)c1c(C(=O)OCCN2CCOCC2)[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C24H31Cl2N3O6/c25-17-14-18(26)22-19(15-17)27-23(24(32)35-12-7-29-5-10-34-11-6-29)21(22)16(13-20(30)31)1-2-28-3-8-33-9-4-28/h14-16,27H,1-13H2,(H,30,31)
InChIKeyKSTCCUKJOZQZSU-UHFFFAOYSA-N
XLogP3.24
TPSA104.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid?
The IUPAC name of 3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid (CID 57248333) is 3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid.
What is the SMILES notation for 3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid?
The canonical SMILES for 3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid is O=C(O)CC(CCN1CCOCC1)c1c(C(=O)OCCN2CCOCC2)[nH]c2cc(Cl)cc(Cl)c12.
What is the InChIKey of 3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid?
The InChIKey is KSTCCUKJOZQZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O6/c25-17-14-18(26)22-19(15-17)27-23(24(32)35-12-7-29-5-10-34-11-6-29)21(22)16(13-20(30)31)1-2-28-3-8-33-9-4-28/h14-16,27H,1-13H2,(H,30,31).
What are the key properties of 3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid?
3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid has a molecular weight of 528.43 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dichloro-2-(2-morpholin-4-ylethoxycarbonyl)-1H-indol-3-yl]-5-morpholin-4-ylpentanoic acid is sourced from PubChem (CID 57248333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).