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

C26H40ClN3O3 — CID 130405471

IUPAC5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide
SMILESCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)[C@@H](C)O
InChIInChI=1S/C26H40ClN3O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-28-26(33)24(19(2)31)30-25(32)23-18-20-17-21(27)14-15-22(20)29-23/h14-15,17-19,24,29,31H,3-13,16H2,1-2H3,(H,28,33)(H,30,32)/t19-,24+/m1/s1
InChIKeyNZFFOFVENHVAKW-DVECYGJZSA-N
MW478.08 g/mol
LogP5.73
Rot. Bonds16

About 5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide

5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide (PubChem CID 130405471) has the molecular formula C26H40ClN3O3 and a molecular weight of 478.08 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide
PubChem CID130405471
Molecular FormulaC26H40ClN3O3
Molecular Weight478.08 g/mol
Exact Mass477.28
IUPAC Name5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide
SMILESCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)[C@@H](C)O
InChIInChI=1S/C26H40ClN3O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-28-26(33)24(19(2)31)30-25(32)23-18-20-17-21(27)14-15-22(20)29-23/h14-15,17-19,24,29,31H,3-13,16H2,1-2H3,(H,28,33)(H,30,32)/t19-,24+/m1/s1
InChIKeyNZFFOFVENHVAKW-DVECYGJZSA-N
XLogP5.73
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.08
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 172948494
5-chloro-N-(1-hydroxypropan-2-yl)-1H-indole-2-carboxamide
CID 78856647
1-(5-chloro-1H-indol-2-yl)heptan-1-one
CID 66777278
3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxypentanoic acid
CID 20627086
5-chloro-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4897321
N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide
CID 130426379
methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate
CID 134034219
N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 123551290
ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]pentanoate
CID 141106091
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide (CID 130405471) is 5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide is CCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)[C@@H](C)O.
What is the InChIKey of 5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is NZFFOFVENHVAKW-DVECYGJZSA-N. The full InChI is InChI=1S/C26H40ClN3O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-28-26(33)24(19(2)31)30-25(32)23-18-20-17-21(27)14-15-22(20)29-23/h14-15,17-19,24,29,31H,3-13,16H2,1-2H3,(H,28,33)(H,30,32)/t19-,24+/m1/s1.
What are the key properties of 5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide?
5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 478.08 g/mol, XLogP of 5.73, 16 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3R)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 130405471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).