(E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid

C14H15NO5 — CID 102006203

IUPAC(E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid
SMILESCOc1cc2cc(/C=C/C(=O)O)[nH]c2c(OC)c1OC
InChIInChI=1S/C14H15NO5/c1-18-10-7-8-6-9(4-5-11(16)17)15-12(8)14(20-3)13(10)19-2/h4-7,15H,1-3H3,(H,16,17)/b5-4+
InChIKeyRQELHGSQOVRVBL-SNAWJCMRSA-N
MW277.28 g/mol
LogP2.29
Rot. Bonds5

About (E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid

(E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid (PubChem CID 102006203) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid
PubChem CID102006203
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid
SMILESCOc1cc2cc(/C=C/C(=O)O)[nH]c2c(OC)c1OC
InChIInChI=1S/C14H15NO5/c1-18-10-7-8-6-9(4-5-11(16)17)15-12(8)14(20-3)13(10)19-2/h4-7,15H,1-3H3,(H,16,17)/b5-4+
InChIKeyRQELHGSQOVRVBL-SNAWJCMRSA-N
XLogP2.29
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
CID 131885797
CID 131885797
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(6,7-dimethoxyisoquinolin-5-yl)prop-2-enoic acid
CID 82580109
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
(3-fluoro-4-methoxyphenyl)-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 51032771
(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid
CID 15125086
N-(4-tert-butylphenyl)-5,6,7-trimethoxy-1H-indole-2-carboxamide
CID 47027000
(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 21486337
(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82495371
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid (CID 102006203) is (E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid is COc1cc2cc(/C=C/C(=O)O)[nH]c2c(OC)c1OC.
What is the InChIKey of (E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid?
The InChIKey is RQELHGSQOVRVBL-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15NO5/c1-18-10-7-8-6-9(4-5-11(16)17)15-12(8)14(20-3)13(10)19-2/h4-7,15H,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid?
(E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,6,7-trimethoxy-1H-indol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 102006203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).