thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate

C14H13NO2S — CID 80565822

IUPACthiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate
SMILESO=C(OCc1cccs1)C1CNc2ccccc21
InChIInChI=1S/C14H13NO2S/c16-14(17-9-10-4-3-7-18-10)12-8-15-13-6-2-1-5-11(12)13/h1-7,12,15H,8-9H2
InChIKeyHKJWSILVIFPDKJ-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.00
Rot. Bonds3

About thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate

thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate (PubChem CID 80565822) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate
PubChem CID80565822
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Namethiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate
SMILESO=C(OCc1cccs1)C1CNc2ccccc21
InChIInChI=1S/C14H13NO2S/c16-14(17-9-10-4-3-7-18-10)12-8-15-13-6-2-1-5-11(12)13/h1-7,12,15H,8-9H2
InChIKeyHKJWSILVIFPDKJ-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride
CID 172907953
N-methyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80565285
N-propan-2-yl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80563360
pentyl 2,3-dihydro-1H-indole-3-carboxylate
CID 80566075
3-methoxypropyl 2,3-dihydro-1H-indole-3-carboxylate
CID 80565901
thiophen-2-ylmethyl (2R)-pyrrolidine-2-carboxylate
CID 78923175
thiophen-2-ylmethyl 3-aminocyclopentane-1-carboxylate
CID 66031603
3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate
CID 80565850
thiophen-2-ylmethyl 2-aminocyclohexane-1-carboxylate
CID 64816874
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
CID 175411942
thiophen-2-ylmethyl 2-methylpiperidine-4-carboxylate
CID 106743801
2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1H-indol-3-yl)ethanone
CID 116594673

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate (CID 80565822) is thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate is O=C(OCc1cccs1)C1CNc2ccccc21.
What is the InChIKey of thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate?
The InChIKey is HKJWSILVIFPDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-14(17-9-10-4-3-7-18-10)12-8-15-13-6-2-1-5-11(12)13/h1-7,12,15H,8-9H2.
What are the key properties of thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate?
thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate has a molecular weight of 259.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate is sourced from PubChem (CID 80565822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).