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

C27H30N2O5S — CID 57277496

IUPAC7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid
SMILESO=C(O)C(CCCCCc1c[nH]c2ccccc12)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)O
InChIInChI=1S/C27H30N2O5S/c30-27(31)24(12-3-1-2-8-18-17-28-23-11-6-4-9-20(18)23)29(35(32)33)19-14-15-22-21-10-5-7-13-25(21)34-26(22)16-19/h4,6,9,11,14-17,24,28H,1-3,5,7-8,10,12-13H2,(H,30,31)(H,32,33)
InChIKeyVFVRGTJKIDPMOK-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.99
Rot. Bonds10

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

7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid (PubChem CID 57277496) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid
PubChem CID57277496
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid
SMILESO=C(O)C(CCCCCc1c[nH]c2ccccc12)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)O
InChIInChI=1S/C27H30N2O5S/c30-27(31)24(12-3-1-2-8-18-17-28-23-11-6-4-9-20(18)23)29(35(32)33)19-14-15-22-21-10-5-7-13-25(21)34-26(22)16-19/h4,6,9,11,14-17,24,28H,1-3,5,7-8,10,12-13H2,(H,30,31)(H,32,33)
InChIKeyVFVRGTJKIDPMOK-UHFFFAOYSA-N
XLogP5.99
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

5-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
CID 57271142
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
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
3-[4-(3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)butyl]-1H-indole-4-carboxylic acid
CID 21243262
(2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid
CID 167898826

Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid?
The IUPAC name of 7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid (CID 57277496) is 7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid.
What is the SMILES notation for 7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid?
The canonical SMILES for 7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid is O=C(O)C(CCCCCc1c[nH]c2ccccc12)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)O.
What is the InChIKey of 7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid?
The InChIKey is VFVRGTJKIDPMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c30-27(31)24(12-3-1-2-8-18-17-28-23-11-6-4-9-20(18)23)29(35(32)33)19-14-15-22-21-10-5-7-13-25(21)34-26(22)16-19/h4,6,9,11,14-17,24,28H,1-3,5,7-8,10,12-13H2,(H,30,31)(H,32,33).
What are the key properties of 7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid?
7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid has a molecular weight of 494.61 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-indol-3-yl)-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]heptanoic acid is sourced from PubChem (CID 57277496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).