[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate

C21H25N3O3 — CID 24981742

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OC(C)C(=O)NC3(C#N)CCCCC3)cc2c1C
InChIInChI=1S/C21H25N3O3/c1-13-14(2)23-18-8-7-16(11-17(13)18)20(26)27-15(3)19(25)24-21(12-22)9-5-4-6-10-21/h7-8,11,15,23H,4-6,9-10H2,1-3H3,(H,24,25)
InChIKeyUELCVGRXWOHXNR-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.67
Rot. Bonds4

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 24981742) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID24981742
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OC(C)C(=O)NC3(C#N)CCCCC3)cc2c1C
InChIInChI=1S/C21H25N3O3/c1-13-14(2)23-18-8-7-16(11-17(13)18)20(26)27-15(3)19(25)24-21(12-22)9-5-4-6-10-21/h7-8,11,15,23H,4-6,9-10H2,1-3H3,(H,24,25)
InChIKeyUELCVGRXWOHXNR-UHFFFAOYSA-N
XLogP3.67
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514652
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968119
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837951
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193429
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702776
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838459

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (CID 24981742) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)OC(C)C(=O)NC3(C#N)CCCCC3)cc2c1C.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is UELCVGRXWOHXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13-14(2)23-18-8-7-16(11-17(13)18)20(26)27-15(3)19(25)24-21(12-22)9-5-4-6-10-21/h7-8,11,15,23H,4-6,9-10H2,1-3H3,(H,24,25).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 24981742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).