[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate

C21H23ClN2O4 — CID 55703986

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)c2[nH]c3ccccc3c2Cl)c1C
InChIInChI=1S/C21H23ClN2O4/c1-13-11-16(14(2)24(13)9-6-10-27-3)18(25)12-28-21(26)20-19(22)15-7-4-5-8-17(15)23-20/h4-5,7-8,11,23H,6,9-10,12H2,1-3H3
InChIKeyOBWGBDRSDCVRFA-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.32
Rot. Bonds8

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate (PubChem CID 55703986) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
PubChem CID55703986
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)c2[nH]c3ccccc3c2Cl)c1C
InChIInChI=1S/C21H23ClN2O4/c1-13-11-16(14(2)24(13)9-6-10-27-3)18(25)12-28-21(26)20-19(22)15-7-4-5-8-17(15)23-20/h4-5,7-8,11,23H,6,9-10,12H2,1-3H3
InChIKeyOBWGBDRSDCVRFA-UHFFFAOYSA-N
XLogP4.32
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120730
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838
2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-10H-acridin-9-one
CID 4784019
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500103
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502548
ethyl 3,5-dichloro-4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
CID 25499024
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55379795
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 55316487
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659142
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203146

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate (CID 55703986) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate is COCCCn1c(C)cc(C(=O)COC(=O)c2[nH]c3ccccc3c2Cl)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The InChIKey is OBWGBDRSDCVRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13-11-16(14(2)24(13)9-6-10-27-3)18(25)12-28-21(26)20-19(22)15-7-4-5-8-17(15)23-20/h4-5,7-8,11,23H,6,9-10,12H2,1-3H3.
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 55703986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).