dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate

C16H18INO4 — CID 146165215

IUPACdimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate
SMILESCOC(=O)C(I)(CCCc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C16H18INO4/c1-21-14(19)16(17,15(20)22-2)9-5-6-11-10-18-13-8-4-3-7-12(11)13/h3-4,7-8,10,18H,5-6,9H2,1-2H3
InChIKeyCUCVWPPNXRRHCS-UHFFFAOYSA-N
MW415.23 g/mol
LogP3.01
Rot. Bonds6

About dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate

dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate (PubChem CID 146165215) has the molecular formula C16H18INO4 and a molecular weight of 415.23 g/mol. Its IUPAC name is dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate
PubChem CID146165215
Molecular FormulaC16H18INO4
Molecular Weight415.23 g/mol
Exact Mass415.03
IUPAC Namedimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate
SMILESCOC(=O)C(I)(CCCc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C16H18INO4/c1-21-14(19)16(17,15(20)22-2)9-5-6-11-10-18-13-8-4-3-7-12(11)13/h3-4,7-8,10,18H,5-6,9H2,1-2H3
InChIKeyCUCVWPPNXRRHCS-UHFFFAOYSA-N
XLogP3.01
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-dimethylpentyl)-1H-indole
CID 58756842
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
CID 62332433
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate
CID 15174890
S-[4-(1H-indol-3-yl)butyl] ethanethioate
CID 125470849
N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
4-(1H-indol-3-yl)butanamide
CID 588715
6-(1H-indol-3-yl)hexan-3-one
CID 58575746
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate
CID 135073532
methyl 2-[4-(1H-indol-3-yl)butanoylamino]propanoate
CID 60638102

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate?
The IUPAC name of dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate (CID 146165215) is dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate.
What is the SMILES notation for dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate?
The canonical SMILES for dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate is COC(=O)C(I)(CCCc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate?
The InChIKey is CUCVWPPNXRRHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO4/c1-21-14(19)16(17,15(20)22-2)9-5-6-11-10-18-13-8-4-3-7-12(11)13/h3-4,7-8,10,18H,5-6,9H2,1-2H3.
What are the key properties of dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate?
dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate has a molecular weight of 415.23 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate is sourced from PubChem (CID 146165215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).