methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate

C16H13NO2S — CID 15732916

IUPACmethyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(-c2cccs2)[nH]c2ccccc12
InChIInChI=1S/C16H13NO2S/c1-19-15(18)9-8-12-11-5-2-3-6-13(11)17-16(12)14-7-4-10-20-14/h2-10,17H,1H3/b9-8+
InChIKeyNFBHLNBRHPAWLO-CMDGGOBGSA-N
MW283.35 g/mol
LogP4.08
Rot. Bonds3

About methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate

methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate (PubChem CID 15732916) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate
PubChem CID15732916
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Namemethyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(-c2cccs2)[nH]c2ccccc12
InChIInChI=1S/C16H13NO2S/c1-19-15(18)9-8-12-11-5-2-3-6-13(11)17-16(12)14-7-4-10-20-14/h2-10,17H,1H3/b9-8+
InChIKeyNFBHLNBRHPAWLO-CMDGGOBGSA-N
XLogP4.08
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(2-Methylindol-3-yl)ethyl)-2-thienylcarboxamide
CID 588963
(E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 20579375
2-{[2-(thiophen-2-yl)-1H-indol-3-yl]sulfanyl}acetic acid
CID 674281
2-(thiophen-2-yl)-1H-indole
CID 2795653
2-methyl-3-[phenyl(thiophen-2-yl)methyl]-1H-indole
CID 16018421
(E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(2,5-dichlorothiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 138534536
(2-Thiophen-2-yl-1H-indol-3-ylsulfanyl)-acetic acid ethyl ester
CID 674277
2-((2-Phenyl-1H-indol-3-yl)thio)acetic acid
CID 687308
methyl (Z)-3-[2-(2-thienyl)-1H-indol-3-yl]prop-2-enoate
CID 15732917
Ethyl-methyl-[2-(2-thiophen-2-yl-1H-indol-3-yl)-ethyl]-amine
CID 44324070
Methyl (2E)-2-(methylsulfonyl)-3-(2-phenyl-1H-indol-3-yl)acrylate
CID 45029402
methyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
CID 122190062

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate (CID 15732916) is methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate is COC(=O)/C=C/c1c(-c2cccs2)[nH]c2ccccc12.
What is the InChIKey of methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate?
The InChIKey is NFBHLNBRHPAWLO-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-19-15(18)9-8-12-11-5-2-3-6-13(11)17-16(12)14-7-4-10-20-14/h2-10,17H,1H3/b9-8+.
What are the key properties of methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate?
methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate has a molecular weight of 283.35 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-thiophen-2-yl-1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 15732916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).