N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C27H43N3O4 — CID 172948494

IUPACN-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCCCCCCCCCCCCCNC(=O)[C@H](NC(=O)c1cc2c(OC)cccc2[nH]1)[C@H](C)O
InChIInChI=1S/C27H43N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-28-27(33)25(20(2)31)30-26(32)23-19-21-22(29-23)16-15-17-24(21)34-3/h15-17,19-20,25,29,31H,4-14,18H2,1-3H3,(H,28,33)(H,30,32)/t20-,25+/m0/s1
InChIKeyXLSUQVXEFOTUCL-NBGIEHNGSA-N
MW473.66 g/mol
LogP5.08
Rot. Bonds17

About N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 172948494) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID172948494
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC NameN-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCCCCCCCCCCCCCNC(=O)[C@H](NC(=O)c1cc2c(OC)cccc2[nH]1)[C@H](C)O
InChIInChI=1S/C27H43N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-28-27(33)25(20(2)31)30-26(32)23-19-21-22(29-23)16-15-17-24(21)34-3/h15-17,19-20,25,29,31H,4-14,18H2,1-3H3,(H,28,33)(H,30,32)/t20-,25+/m0/s1
InChIKeyXLSUQVXEFOTUCL-NBGIEHNGSA-N
XLogP5.08
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 90111390
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-(1-aminopropan-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 110833457
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 124861217
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
4-(4-fluorophenyl)-N-pentyl-1H-indole-2-carboxamide
CID 151038439
N-[(2S)-1-cyclopropyl-3-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167238193
ethyl (E)-4-[[3-(3,4-dimethylphenyl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]pent-2-enoate
CID 18711724
N-[1-[[1-chloro-6-(dimethylamino)-2,6-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 72989602
2,3,4-trimethoxy-N-nonylbenzamide
CID 46549952

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 172948494) is N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide is CCCCCCCCCCCCCNC(=O)[C@H](NC(=O)c1cc2c(OC)cccc2[nH]1)[C@H](C)O.
What is the InChIKey of N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is XLSUQVXEFOTUCL-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-28-27(33)25(20(2)31)30-26(32)23-19-21-22(29-23)16-15-17-24(21)34-3/h15-17,19-20,25,29,31H,4-14,18H2,1-3H3,(H,28,33)(H,30,32)/t20-,25+/m0/s1.
What are the key properties of N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 473.66 g/mol, XLogP of 5.08, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 172948494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).