dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate

C25H30N2O4 — CID 70531318

IUPACdimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate
SMILESCOC(=O)C(CCCCCCc1cccc2[nH]c(-c3cccnc3)c(C)c12)C(=O)OC
InChIInChI=1S/C25H30N2O4/c1-17-22-18(10-6-4-5-7-13-20(24(28)30-2)25(29)31-3)11-8-14-21(22)27-23(17)19-12-9-15-26-16-19/h8-9,11-12,14-16,20,27H,4-7,10,13H2,1-3H3
InChIKeyZCKDYBWPCHVWCP-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.99
Rot. Bonds10

About dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate

dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate (PubChem CID 70531318) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate
PubChem CID70531318
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namedimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate
SMILESCOC(=O)C(CCCCCCc1cccc2[nH]c(-c3cccnc3)c(C)c12)C(=O)OC
InChIInChI=1S/C25H30N2O4/c1-17-22-18(10-6-4-5-7-13-20(24(28)30-2)25(29)31-3)11-8-14-21(22)27-23(17)19-12-9-15-26-16-19/h8-9,11-12,14-16,20,27H,4-7,10,13H2,1-3H3
InChIKeyZCKDYBWPCHVWCP-UHFFFAOYSA-N
XLogP4.99
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 8-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)octanoate
CID 70528899
6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexanal
CID 88736957
3-(3-methyl-2-pyridin-3-yl-1H-indol-5-yl)propanoic acid;hydrochloride
CID 70490518
2-[6-(1-methyl-2-pyridin-3-ylindol-3-yl)hexyl]propanedioic acid
CID 54024665
methyl 3-(5-pyridin-3-yl-1H-pyrazol-4-yl)propanoate
CID 121212172
(2-pyridin-3-yl-1H-indol-3-yl) butanoate
CID 70194971
methyl 2-(pyridin-3-ylcarbamoyl)butanoate
CID 115187840
4-(7-methyl-2-pyridin-3-yl-1H-indol-3-yl)butan-1-amine
CID 5160195
4-hexyl-2,3-dimethyl-1H-indole
CID 101334969
ethyl 2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]propanoate
CID 61498623
(3R)-3-methyl-2-oxo-N-[2-(2-pyridin-3-yl-1H-indol-3-yl)ethyl]pentanamide
CID 102007995
ethyl 5-cyano-6-oxo-2-pyridin-3-yl-1H-pyridine-3-carboxylate
CID 10038711

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate?
The IUPAC name of dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate (CID 70531318) is dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate?
The canonical SMILES for dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate is COC(=O)C(CCCCCCc1cccc2[nH]c(-c3cccnc3)c(C)c12)C(=O)OC.
What is the InChIKey of dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate?
The InChIKey is ZCKDYBWPCHVWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17-22-18(10-6-4-5-7-13-20(24(28)30-2)25(29)31-3)11-8-14-21(22)27-23(17)19-12-9-15-26-16-19/h8-9,11-12,14-16,20,27H,4-7,10,13H2,1-3H3.
What are the key properties of dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate?
dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate has a molecular weight of 422.53 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)hexyl]propanedioate is sourced from PubChem (CID 70531318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).