[(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate

C29H30N2O8 — CID 101426216

IUPAC[(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C29H30N2O8/c1-16(32)36-15-26(37-17(2)33)28(38-18(3)34)29(39-19(4)35)27(22-13-30-24-11-7-5-9-20(22)24)23-14-31-25-12-8-6-10-21(23)25/h5-14,26-31H,15H2,1-4H3/t26-,28-,29-/m0/s1
InChIKeyVKZWBWUZUQFABA-ZXRKZBAXSA-N
MW534.57 g/mol
LogP4.14
Rot. Bonds10

About [(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate

[(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate (PubChem CID 101426216) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is [(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate
PubChem CID101426216
Molecular FormulaC29H30N2O8
Molecular Weight534.57 g/mol
Exact Mass534.20
IUPAC Name[(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C29H30N2O8/c1-16(32)36-15-26(37-17(2)33)28(38-18(3)34)29(39-19(4)35)27(22-13-30-24-11-7-5-9-20(22)24)23-14-31-25-12-8-6-10-21(23)25/h5-14,26-31H,15H2,1-4H3/t26-,28-,29-/m0/s1
InChIKeyVKZWBWUZUQFABA-ZXRKZBAXSA-N
XLogP4.14
TPSA136.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate with MolForge

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Related Compounds

methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate
CID 101193905
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
ethyl acetate;3-methyl-1H-indole
CID 68993310
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
CID 13133991
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl 2-(1H-indol-3-yl)acetate
CID 146458063
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044730

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate?
The IUPAC name of [(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate (CID 101426216) is [(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate.
What is the SMILES notation for [(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate?
The canonical SMILES for [(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate?
The InChIKey is VKZWBWUZUQFABA-ZXRKZBAXSA-N. The full InChI is InChI=1S/C29H30N2O8/c1-16(32)36-15-26(37-17(2)33)28(38-18(3)34)29(39-19(4)35)27(22-13-30-24-11-7-5-9-20(22)24)23-14-31-25-12-8-6-10-21(23)25/h5-14,26-31H,15H2,1-4H3/t26-,28-,29-/m0/s1.
What are the key properties of [(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate?
[(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate has a molecular weight of 534.57 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate is sourced from PubChem (CID 101426216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).