(2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid

C27H27NO4 — CID 70106089

IUPAC(2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid
SMILESO=C(C[C@@H](CCCCc1c[nH]c2ccccc12)C(=O)O)c1ccc2c3c(oc2c1)CCC3
InChIInChI=1S/C27H27NO4/c29-24(17-12-13-22-21-9-5-11-25(21)32-26(22)15-17)14-18(27(30)31)6-1-2-7-19-16-28-23-10-4-3-8-20(19)23/h3-4,8,10,12-13,15-16,18,28H,1-2,5-7,9,11,14H2,(H,30,31)/t18-/m1/s1
InChIKeyGOXHRBOZZHZQFA-GOSISDBHSA-N
MW429.52 g/mol
LogP6.09
Rot. Bonds9

About (2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid

(2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid (PubChem CID 70106089) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid
PubChem CID70106089
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid
SMILESO=C(C[C@@H](CCCCc1c[nH]c2ccccc12)C(=O)O)c1ccc2c3c(oc2c1)CCC3
InChIInChI=1S/C27H27NO4/c29-24(17-12-13-22-21-9-5-11-25(21)32-26(22)15-17)14-18(27(30)31)6-1-2-7-19-16-28-23-10-4-3-8-20(19)23/h3-4,8,10,12-13,15-16,18,28H,1-2,5-7,9,11,14H2,(H,30,31)/t18-/m1/s1
InChIKeyGOXHRBOZZHZQFA-GOSISDBHSA-N
XLogP6.09
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid
CID 18318874
7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid
CID 57277496
5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
CID 57271142
(2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
CID 70089416
4-(1H-indol-3-yl)-1-phenylbutan-1-one
CID 101437539
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 3779151
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
S-amino 4-(1H-indol-3-yl)butanethioate
CID 87254354
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169259
5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
CID 56974955
7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran
CID 56974954

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid?
The IUPAC name of (2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid (CID 70106089) is (2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid.
What is the SMILES notation for (2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid?
The canonical SMILES for (2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid is O=C(C[C@@H](CCCCc1c[nH]c2ccccc12)C(=O)O)c1ccc2c3c(oc2c1)CCC3.
What is the InChIKey of (2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid?
The InChIKey is GOXHRBOZZHZQFA-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27NO4/c29-24(17-12-13-22-21-9-5-11-25(21)32-26(22)15-17)14-18(27(30)31)6-1-2-7-19-16-28-23-10-4-3-8-20(19)23/h3-4,8,10,12-13,15-16,18,28H,1-2,5-7,9,11,14H2,(H,30,31)/t18-/m1/s1.
What are the key properties of (2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid?
(2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid has a molecular weight of 429.52 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid is sourced from PubChem (CID 70106089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).