5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid

C25H26N2O5S — CID 57271142

IUPAC5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
SMILESO=C(O)C(CCCc1c[nH]c2ccccc12)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)O
InChIInChI=1S/C25H26N2O5S/c28-25(29)22(10-5-6-16-15-26-21-9-3-1-7-18(16)21)27(33(30)31)17-12-13-20-19-8-2-4-11-23(19)32-24(20)14-17/h1,3,7,9,12-15,22,26H,2,4-6,8,10-11H2,(H,28,29)(H,30,31)
InChIKeyNKKOIDSAWLNMIV-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.21
Rot. Bonds8

About 5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid

5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid (PubChem CID 57271142) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid.

Molecular Properties

Compound Name5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
PubChem CID57271142
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
SMILESO=C(O)C(CCCc1c[nH]c2ccccc12)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)O
InChIInChI=1S/C25H26N2O5S/c28-25(29)22(10-5-6-16-15-26-21-9-3-1-7-18(16)21)27(33(30)31)17-12-13-20-19-8-2-4-11-23(19)32-24(20)14-17/h1,3,7,9,12-15,22,26H,2,4-6,8,10-11H2,(H,28,29)(H,30,31)
InChIKeyNKKOIDSAWLNMIV-UHFFFAOYSA-N
XLogP5.21
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid with MolForge

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Related Compounds

7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid
CID 57277496
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
(2R)-2-[2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl)-2-oxoethyl]-6-(1H-indol-3-yl)hexanoic acid
CID 70106089
2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid
CID 18318874
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
bis[4-[2-(1H-indol-3-yl)ethyl]phenyl]methanone
CID 91093763
4-(1H-indol-3-yl)-1-phenylbutan-1-one
CID 101437539
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
(2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid
CID 167898826
3-(1H-indol-3-yl)-2-[sulfino-[5-(2-trimethylsilylethynyl)thiophen-2-yl]amino]propanoic acid
CID 77276703

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid?
The IUPAC name of 5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid (CID 57271142) is 5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid.
What is the SMILES notation for 5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid?
The canonical SMILES for 5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid is O=C(O)C(CCCc1c[nH]c2ccccc12)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)O.
What is the InChIKey of 5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid?
The InChIKey is NKKOIDSAWLNMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c28-25(29)22(10-5-6-16-15-26-21-9-3-1-7-18(16)21)27(33(30)31)17-12-13-20-19-8-2-4-11-23(19)32-24(20)14-17/h1,3,7,9,12-15,22,26H,2,4-6,8,10-11H2,(H,28,29)(H,30,31).
What are the key properties of 5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid?
5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid has a molecular weight of 466.56 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid is sourced from PubChem (CID 57271142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).