3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid

C16H15NO6 — CID 67899957

IUPAC3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid
SMILESCOC(=O)c1c(C=CC(=O)O)n(C(C)=O)c2ccc(OC)cc12
InChIInChI=1S/C16H15NO6/c1-9(18)17-12-5-4-10(22-2)8-11(12)15(16(21)23-3)13(17)6-7-14(19)20/h4-8H,1-3H3,(H,19,20)
InChIKeyMCKCXYVHUKCQDL-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.19
Rot. Bonds4

About 3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid

3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid (PubChem CID 67899957) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid
PubChem CID67899957
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid
SMILESCOC(=O)c1c(C=CC(=O)O)n(C(C)=O)c2ccc(OC)cc12
InChIInChI=1S/C16H15NO6/c1-9(18)17-12-5-4-10(22-2)8-11(12)15(16(21)23-3)13(17)6-7-14(19)20/h4-8H,1-3H3,(H,19,20)
InChIKeyMCKCXYVHUKCQDL-UHFFFAOYSA-N
XLogP2.19
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate
CID 10710575
methyl 2-(1-acetyl-5-methoxy-2-methylindol-3-yl)acetate
CID 131851971
(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
CID 82268867
(E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid
CID 67215978
(E)-3-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
CID 82268905
(E)-1-(5-methoxy-2,3-dimethylindol-1-yl)-3-phenylprop-2-en-1-one
CID 142885299
5-methoxy-1-methylindazole-3-carboxylic acid
CID 45141403
1-(6-methoxy-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-10-yl)ethanone
CID 4605935
4-(5-methoxyindol-1-yl)but-2-enoic acid
CID 76940468
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid (CID 67899957) is 3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid is COC(=O)c1c(C=CC(=O)O)n(C(C)=O)c2ccc(OC)cc12.
What is the InChIKey of 3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid?
The InChIKey is MCKCXYVHUKCQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-9(18)17-12-5-4-10(22-2)8-11(12)15(16(21)23-3)13(17)6-7-14(19)20/h4-8H,1-3H3,(H,19,20).
What are the key properties of 3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid?
3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid has a molecular weight of 317.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetyl-5-methoxy-3-methoxycarbonylindol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 67899957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).