methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C25H24N2O4 — CID 40872866

IUPACmethyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1coc2cc3c(cc12)CCC3
InChIInChI=1S/C25H24N2O4/c1-30-25(29)22(10-17-13-26-21-8-3-2-7-19(17)21)27-24(28)12-18-14-31-23-11-16-6-4-5-15(16)9-20(18)23/h2-3,7-9,11,13-14,22,26H,4-6,10,12H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyBYFJZBALNRHVLK-QFIPXVFZSA-N
MW416.48 g/mol
LogP3.85
Rot. Bonds6

About methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 40872866) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID40872866
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namemethyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1coc2cc3c(cc12)CCC3
InChIInChI=1S/C25H24N2O4/c1-30-25(29)22(10-17-13-26-21-8-3-2-7-19(17)21)27-24(28)12-18-14-31-23-11-16-6-4-5-15(16)9-20(18)23/h2-3,7-9,11,13-14,22,26H,4-6,10,12H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyBYFJZBALNRHVLK-QFIPXVFZSA-N
XLogP3.85
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1H-indol-3-yl)-2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]propanoate
CID 73421738
methyl (2R)-2-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoylamino]-3-(1H-indol-3-yl)propanoate
CID 55939911
methyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 78779833
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 24685493
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380
methyl (2S)-2-[(2-dibenzofuran-2-yloxyacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 51660269
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914802

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 40872866) is methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1coc2cc3c(cc12)CCC3.
What is the InChIKey of methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is BYFJZBALNRHVLK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-30-25(29)22(10-17-13-26-21-8-3-2-7-19(17)21)27-24(28)12-18-14-31-23-11-16-6-4-5-15(16)9-20(18)23/h2-3,7-9,11,13-14,22,26H,4-6,10,12H2,1H3,(H,27,28)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 416.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 40872866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).