2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate

C49H78N4O6 — CID 162143540

IUPAC2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate
SMILESC.C.CCCCCCCCCCn1cc(CC(NC(C)=O)C(=O)O)c2ccccc21.CCCCCCCCCCn1cc(CC(NC(C)=O)C(=O)OC)c2ccccc21
InChIInChI=1S/C24H36N2O3.C23H34N2O3.2CH4/c1-4-5-6-7-8-9-10-13-16-26-18-20(21-14-11-12-15-23(21)26)17-22(24(28)29-3)25-19(2)27;1-3-4-5-6-7-8-9-12-15-25-17-19(20-13-10-11-14-22(20)25)16-21(23(27)28)24-18(2)26;;/h11-12,14-15,18,22H,4-10,13,16-17H2,1-3H3,(H,25,27);10-11,13-14,17,21H,3-9,12,15-16H2,1-2H3,(H,24,26)(H,27,28);2*1H4
InChIKeyZKGCTTULKVDDSO-UHFFFAOYSA-N
MW819.18 g/mol
LogP11.19
Rot. Bonds26

About 2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate

2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate (PubChem CID 162143540) has the molecular formula C49H78N4O6 and a molecular weight of 819.18 g/mol. Its IUPAC name is 2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate.

Molecular Properties

Compound Name2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate
PubChem CID162143540
Molecular FormulaC49H78N4O6
Molecular Weight819.18 g/mol
Exact Mass818.59
IUPAC Name2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate
SMILESC.C.CCCCCCCCCCn1cc(CC(NC(C)=O)C(=O)O)c2ccccc21.CCCCCCCCCCn1cc(CC(NC(C)=O)C(=O)OC)c2ccccc21
InChIInChI=1S/C24H36N2O3.C23H34N2O3.2CH4/c1-4-5-6-7-8-9-10-13-16-26-18-20(21-14-11-12-15-23(21)26)17-22(24(28)29-3)25-19(2)27;1-3-4-5-6-7-8-9-12-15-25-17-19(20-13-10-11-14-22(20)25)16-21(23(27)28)24-18(2)26;;/h11-12,14-15,18,22H,4-10,13,16-17H2,1-3H3,(H,25,27);10-11,13-14,17,21H,3-9,12,15-16H2,1-2H3,(H,24,26)(H,27,28);2*1H4
InChIKeyZKGCTTULKVDDSO-UHFFFAOYSA-N
XLogP11.19
TPSA131.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.18
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate?
The IUPAC name of 2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate (CID 162143540) is 2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate.
What is the SMILES notation for 2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate?
The canonical SMILES for 2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate is C.C.CCCCCCCCCCn1cc(CC(NC(C)=O)C(=O)O)c2ccccc21.CCCCCCCCCCn1cc(CC(NC(C)=O)C(=O)OC)c2ccccc21.
What is the InChIKey of 2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate?
The InChIKey is ZKGCTTULKVDDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3.C23H34N2O3.2CH4/c1-4-5-6-7-8-9-10-13-16-26-18-20(21-14-11-12-15-23(21)26)17-22(24(28)29-3)25-19(2)27;1-3-4-5-6-7-8-9-12-15-25-17-19(20-13-10-11-14-22(20)25)16-21(23(27)28)24-18(2)26;;/h11-12,14-15,18,22H,4-10,13,16-17H2,1-3H3,(H,25,27);10-11,13-14,17,21H,3-9,12,15-16H2,1-2H3,(H,24,26)(H,27,28);2*1H4.
What are the key properties of 2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate?
2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate has a molecular weight of 819.18 g/mol, XLogP of 11.19, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate is sourced from PubChem (CID 162143540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).