3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid

C16H19IN2O3 — CID 129065637

IUPAC3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC(I)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H19IN2O3/c1-16(2,15(21)22)14(20)19-9-11(17)7-10-8-18-13-6-4-3-5-12(10)13/h3-6,8,11,18H,7,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyFWOCKDSDFVTYCI-UHFFFAOYSA-N
MW414.24 g/mol
LogP2.74
Rot. Bonds6

About 3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid

3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 129065637) has the molecular formula C16H19IN2O3 and a molecular weight of 414.24 g/mol. Its IUPAC name is 3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID129065637
Molecular FormulaC16H19IN2O3
Molecular Weight414.24 g/mol
Exact Mass414.04
IUPAC Name3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC(I)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H19IN2O3/c1-16(2,15(21)22)14(20)19-9-11(17)7-10-8-18-13-6-4-3-5-12(10)13/h3-6,8,11,18H,7,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyFWOCKDSDFVTYCI-UHFFFAOYSA-N
XLogP2.74
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 56967622
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(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
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(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-hydroxy-2-phenylpropanoic acid
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(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
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CID 70188356
CID 70188356
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
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2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
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CID 19078905

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid (CID 129065637) is 3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)NCC(I)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is FWOCKDSDFVTYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O3/c1-16(2,15(21)22)14(20)19-9-11(17)7-10-8-18-13-6-4-3-5-12(10)13/h3-6,8,11,18H,7,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 414.24 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 129065637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).