N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C25H39N3O3 — CID 90111390

IUPACN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)[C@@H](C)O
InChIInChI=1S/C25H39N3O3/c1-3-4-5-6-7-8-9-10-11-14-17-26-25(31)23(19(2)29)28-24(30)22-18-20-15-12-13-16-21(20)27-22/h12-13,15-16,18-19,23,27,29H,3-11,14,17H2,1-2H3,(H,26,31)(H,28,30)/t19-,23+/m1/s1
InChIKeyRGZUJCCGAFQCCT-XXBNENTESA-N
MW429.61 g/mol
LogP4.68
Rot. Bonds15

About N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 90111390) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID90111390
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC NameN-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)[C@@H](C)O
InChIInChI=1S/C25H39N3O3/c1-3-4-5-6-7-8-9-10-11-14-17-26-25(31)23(19(2)29)28-24(30)22-18-20-15-12-13-16-21(20)27-22/h12-13,15-16,18-19,23,27,29H,3-11,14,17H2,1-2H3,(H,26,31)(H,28,30)/t19-,23+/m1/s1
InChIKeyRGZUJCCGAFQCCT-XXBNENTESA-N
XLogP4.68
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 123483320
5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide
CID 130405471
N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 172948494
N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 123551290
N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]furan-2-carboxamide
CID 90112893
N-(6-hydroxyhexyl)-1H-indole-2-carboxamide
CID 11492630
N-(4-hydroxybutan-2-yl)-1H-indole-2-carboxamide
CID 81042932
methyl 6-(1H-indole-2-carbonylamino)hexanoate
CID 43407298
N-[(1R)-1-cyanoethyl]-1H-indole-2-carboxamide
CID 95253875
(2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 74223433
N-hex-5-yn-3-yl-1H-indole-2-carboxamide
CID 115647369
N-[4-(2-methoxyethoxy)butyl]-1H-indole-2-carboxamide
CID 115599717

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 90111390) is N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is RGZUJCCGAFQCCT-XXBNENTESA-N. The full InChI is InChI=1S/C25H39N3O3/c1-3-4-5-6-7-8-9-10-11-14-17-26-25(31)23(19(2)29)28-24(30)22-18-20-15-12-13-16-21(20)27-22/h12-13,15-16,18-19,23,27,29H,3-11,14,17H2,1-2H3,(H,26,31)(H,28,30)/t19-,23+/m1/s1.
What are the key properties of N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 4.68, 15 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90111390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).