2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid

C15H19NO4 — CID 83944589

IUPAC2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid
SMILESCOc1cc2c(CC(=O)O)cn(C(C)C)c2cc1OC
InChIInChI=1S/C15H19NO4/c1-9(2)16-8-10(5-15(17)18)11-6-13(19-3)14(20-4)7-12(11)16/h6-9H,5H2,1-4H3,(H,17,18)
InChIKeySUFUWPFBPVNUQN-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.87
Rot. Bonds5

About 2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid

2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid (PubChem CID 83944589) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid
PubChem CID83944589
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid
SMILESCOc1cc2c(CC(=O)O)cn(C(C)C)c2cc1OC
InChIInChI=1S/C15H19NO4/c1-9(2)16-8-10(5-15(17)18)11-6-13(19-3)14(20-4)7-12(11)16/h6-9H,5H2,1-4H3,(H,17,18)
InChIKeySUFUWPFBPVNUQN-UHFFFAOYSA-N
XLogP2.87
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-aminopropyl)-5,6-dimethoxyindol-3-yl]acetic acid
CID 83944609
3-(6-chloro-5-methoxy-1-propan-2-ylindol-3-yl)propan-1-ol
CID 83944482
3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid
CID 117122358
2-[3-(3-hydroxypropyl)-5,6-dimethoxyindol-1-yl]acetic acid
CID 83944581
3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid
CID 83963529
methyl 2-(1-propan-2-ylindol-3-yl)acetate
CID 139389299
3-(hydroxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175803
N-[2-(5-methoxy-1-propan-2-ylindol-3-yl)ethyl]acetamide
CID 86078316
6-[3-carboxy-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinolin-6-yl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69032197
3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid
CID 143425084
4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid
CID 10411489
2-(5,6-dimethyl-1-propan-2-ylindol-3-yl)ethanamine
CID 83948286

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid?
The IUPAC name of 2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid (CID 83944589) is 2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid?
The canonical SMILES for 2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid is COc1cc2c(CC(=O)O)cn(C(C)C)c2cc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid?
The InChIKey is SUFUWPFBPVNUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9(2)16-8-10(5-15(17)18)11-6-13(19-3)14(20-4)7-12(11)16/h6-9H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid?
2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid has a molecular weight of 277.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-1-propan-2-ylindol-3-yl)acetic acid is sourced from PubChem (CID 83944589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).