methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate

C21H23NO4S — CID 19486614

IUPACmethyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc(COc2ccc3c(c2)CCC3)cs1
InChIInChI=1S/C21H23NO4S/c1-25-21(24)18-6-3-9-22(18)20(23)19-10-14(13-27-19)12-26-17-8-7-15-4-2-5-16(15)11-17/h7-8,10-11,13,18H,2-6,9,12H2,1H3
InChIKeyIHBDMAVLABEKJB-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.59
Rot. Bonds5

About methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 19486614) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID19486614
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Namemethyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc(COc2ccc3c(c2)CCC3)cs1
InChIInChI=1S/C21H23NO4S/c1-25-21(24)18-6-3-9-22(18)20(23)19-10-14(13-27-19)12-26-17-8-7-15-4-2-5-16(15)11-17/h7-8,10-11,13,18H,2-6,9,12H2,1H3
InChIKeyIHBDMAVLABEKJB-UHFFFAOYSA-N
XLogP3.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[4-[(3-methoxyphenoxy)methyl]thiophene-2-carbonyl]pyrrolidine-2-carboxylate
CID 19500982
[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19486517
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[1-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 19486463
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(1-phenylethyl)thiophene-2-carboxamide
CID 19484847
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 19486493
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(4-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 19484795
methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19486477
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(2-fluoro-5-methylphenyl)thiophene-2-carboxamide
CID 19484860
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone
CID 19486513
[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]-pyrrolidin-1-ylmethanone
CID 19499165
methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 15124130
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carboxamide
CID 19486504

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate (CID 19486614) is methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cc(COc2ccc3c(c2)CCC3)cs1.
What is the InChIKey of methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is IHBDMAVLABEKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-25-21(24)18-6-3-9-22(18)20(23)19-10-14(13-27-19)12-26-17-8-7-15-4-2-5-16(15)11-17/h7-8,10-11,13,18H,2-6,9,12H2,1H3.
What are the key properties of methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 19486614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).