methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate

C23H28N2O3S — CID 92877977

IUPACmethyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CN2CCCCC[C@H]2c2cccs2)c2cc(OC)ccc21
InChIInChI=1S/C23H28N2O3S/c1-27-18-9-10-20-19(13-18)17(15-25(20)16-23(26)28-2)14-24-11-5-3-4-7-21(24)22-8-6-12-29-22/h6,8-10,12-13,15,21H,3-5,7,11,14,16H2,1-2H3/t21-/m0/s1
InChIKeyRBZMRDCFWMMBFD-NRFANRHFSA-N
MW412.56 g/mol
LogP5.00
Rot. Bonds6

About methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate

methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate (PubChem CID 92877977) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate
PubChem CID92877977
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Namemethyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CN2CCCCC[C@H]2c2cccs2)c2cc(OC)ccc21
InChIInChI=1S/C23H28N2O3S/c1-27-18-9-10-20-19(13-18)17(15-25(20)16-23(26)28-2)14-24-11-5-3-4-7-21(24)22-8-6-12-29-22/h6,8-10,12-13,15,21H,3-5,7,11,14,16H2,1-2H3/t21-/m0/s1
InChIKeyRBZMRDCFWMMBFD-NRFANRHFSA-N
XLogP5.00
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate with MolForge

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Related Compounds

(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
N-(2,4-dimethoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17415661
N-(2,4-dimethoxyphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446731
2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366495
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446683
methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
CID 92877986
methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
CID 94488312
2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366605
(2S)-N-(2,4-dimethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503207
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446395
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 8709609
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate (CID 92877977) is methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(CN2CCCCC[C@H]2c2cccs2)c2cc(OC)ccc21.
What is the InChIKey of methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate?
The InChIKey is RBZMRDCFWMMBFD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-27-18-9-10-20-19(13-18)17(15-25(20)16-23(26)28-2)14-24-11-5-3-4-7-21(24)22-8-6-12-29-22/h6,8-10,12-13,15,21H,3-5,7,11,14,16H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate?
methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate has a molecular weight of 412.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methoxy-3-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]indol-1-yl]acetate is sourced from PubChem (CID 92877977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).