N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide

C34H55N3O2 — CID 102169897

IUPACN-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1
InChIInChI=1S/C34H55N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-35-34(39)32(37-33(38)28-21-16-15-17-22-28)26-29-27-36-31-24-19-18-23-30(29)31/h18-19,23-24,27-28,32,36H,2-17,20-22,25-26H2,1H3,(H,35,39)(H,37,38)
InChIKeyVSXLUKASCNXDGX-UHFFFAOYSA-N
MW537.83 g/mol
LogP8.37
Rot. Bonds20

About N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide

N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide (PubChem CID 102169897) has the molecular formula C34H55N3O2 and a molecular weight of 537.83 g/mol. Its IUPAC name is N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
PubChem CID102169897
Molecular FormulaC34H55N3O2
Molecular Weight537.83 g/mol
Exact Mass537.43
IUPAC NameN-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1
InChIInChI=1S/C34H55N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-35-34(39)32(37-33(38)28-21-16-15-17-22-28)26-29-27-36-31-24-19-18-23-30(29)31/h18-19,23-24,27-28,32,36H,2-17,20-22,25-26H2,1H3,(H,35,39)(H,37,38)
InChIKeyVSXLUKASCNXDGX-UHFFFAOYSA-N
XLogP8.37
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 102458353
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 25198835
N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 41168378
2-chloro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pentylamino)propan-2-yl]benzamide
CID 2099194
N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637610
[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 25198995
(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 19003125
[1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 101453989
methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637586
N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637587
(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233904

Frequently Asked Questions

What is the IUPAC name of N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide (CID 102169897) is N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide is CCCCCCCCCCCCCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1.
What is the InChIKey of N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide?
The InChIKey is VSXLUKASCNXDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-35-34(39)32(37-33(38)28-21-16-15-17-22-28)26-29-27-36-31-24-19-18-23-30(29)31/h18-19,23-24,27-28,32,36H,2-17,20-22,25-26H2,1H3,(H,35,39)(H,37,38).
What are the key properties of N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide?
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide has a molecular weight of 537.83 g/mol, XLogP of 8.37, 20 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 102169897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).