5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide

C21H28ClN3O3 — CID 10787480

IUPAC5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCN(C)C(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C21H28ClN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h8-9,11-13,17,19,23,26H,3-7,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyQGCVIRGSJVEUSG-PKOBYXMFSA-N
MW405.93 g/mol
LogP3.34
Rot. Bonds6

About 5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide

5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 10787480) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID10787480
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCN(C)C(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C21H28ClN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h8-9,11-13,17,19,23,26H,3-7,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyQGCVIRGSJVEUSG-PKOBYXMFSA-N
XLogP3.34
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 10787480) is 5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide is CN(C)C(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is QGCVIRGSJVEUSG-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h8-9,11-13,17,19,23,26H,3-7,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1.
What are the key properties of 5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide?
5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3R)-1-cyclohexyl-4-(dimethylamino)-3-hydroxy-4-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10787480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).