[3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate

C33H46N2O4 — CID 67810629

IUPAC[3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(OC(=O)O)n(Cc2cccnc2)c2ccccc12
InChIInChI=1S/C33H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30(36)31-28-21-17-18-22-29(28)35(32(31)39-33(37)38)26-27-20-19-24-34-25-27/h17-22,24-25H,2-16,23,26H2,1H3,(H,37,38)
InChIKeyKQWOUFVCNVCWBK-UHFFFAOYSA-N
MW534.74 g/mol
LogP9.59
Rot. Bonds20

About [3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate

[3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate (PubChem CID 67810629) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is [3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate
PubChem CID67810629
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC Name[3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(OC(=O)O)n(Cc2cccnc2)c2ccccc12
InChIInChI=1S/C33H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30(36)31-28-21-17-18-22-29(28)35(32(31)39-33(37)38)26-27-20-19-24-34-25-27/h17-22,24-25H,2-16,23,26H2,1H3,(H,37,38)
InChIKeyKQWOUFVCNVCWBK-UHFFFAOYSA-N
XLogP9.59
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate
CID 70022880
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
2-methyl-1-(pyridin-3-ylmethyl)indole-3-carbohydrazide
CID 91690120
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate
CID 67808820
1-pyridin-3-yldecan-2-one
CID 62621024
1-pyridin-3-ylundecan-1-one
CID 19756112
(2S)-3-hydroxy-2-methyl-4-octanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 54690051
4-hydroxy-2-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide
CID 135563908
ethyl 1-methyl-3-octadecanoylindole-2-carboxylate
CID 15291155
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351

Frequently Asked Questions

What is the IUPAC name of [3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate?
The IUPAC name of [3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate (CID 67810629) is [3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate?
The canonical SMILES for [3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate is CCCCCCCCCCCCCCCCCC(=O)c1c(OC(=O)O)n(Cc2cccnc2)c2ccccc12.
What is the InChIKey of [3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate?
The InChIKey is KQWOUFVCNVCWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30(36)31-28-21-17-18-22-29(28)35(32(31)39-33(37)38)26-27-20-19-24-34-25-27/h17-22,24-25H,2-16,23,26H2,1H3,(H,37,38).
What are the key properties of [3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate?
[3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate has a molecular weight of 534.74 g/mol, XLogP of 9.59, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 67810629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).