N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide

C18H24N2O2 — CID 135165358

IUPACN-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(C)=O
InChIInChI=1S/C18H24N2O2/c1-3-4-5-10-18(22)20-17(13(2)21)11-14-12-19-16-9-7-6-8-15(14)16/h6-9,12,17,19H,3-5,10-11H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyAROWPUHGFPAPDW-KRWDZBQOSA-N
MW300.40 g/mol
LogP3.36
Rot. Bonds8

About N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide

N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide (PubChem CID 135165358) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
PubChem CID135165358
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC NameN-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(C)=O
InChIInChI=1S/C18H24N2O2/c1-3-4-5-10-18(22)20-17(13(2)21)11-14-12-19-16-9-7-6-8-15(14)16/h6-9,12,17,19H,3-5,10-11H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyAROWPUHGFPAPDW-KRWDZBQOSA-N
XLogP3.36
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 122376498
calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 110187486
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide
CID 46865226
N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]tetradecanamide
CID 90681152

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide?
The IUPAC name of N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide (CID 135165358) is N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide.
What is the SMILES notation for N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide?
The canonical SMILES for N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide is CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(C)=O.
What is the InChIKey of N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide?
The InChIKey is AROWPUHGFPAPDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-4-5-10-18(22)20-17(13(2)21)11-14-12-19-16-9-7-6-8-15(14)16/h6-9,12,17,19H,3-5,10-11H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide?
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide has a molecular weight of 300.40 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 135165358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).