tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate

C24H31N3O3 — CID 130440755

IUPACtert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate
SMILESCc1c(C=O)ccc2c1cc(C#N)n2CCC1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C24H31N3O3/c1-16-12-18(8-10-26(16)23(29)30-24(3,4)5)9-11-27-20(14-25)13-21-17(2)19(15-28)6-7-22(21)27/h6-7,13,15-16,18H,8-12H2,1-5H3
InChIKeyVURMZAKUOMKHRU-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate

tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate (PubChem CID 130440755) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate
PubChem CID130440755
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nametert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate
SMILESCc1c(C=O)ccc2c1cc(C#N)n2CCC1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C24H31N3O3/c1-16-12-18(8-10-26(16)23(29)30-24(3,4)5)9-11-27-20(14-25)13-21-17(2)19(15-28)6-7-22(21)27/h6-7,13,15-16,18H,8-12H2,1-5H3
InChIKeyVURMZAKUOMKHRU-UHFFFAOYSA-N
XLogP5.06
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-formyl-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]propyl]-4-methylindole-2-carbonitrile
CID 170064601
[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]-1-bicyclo[1.1.1]pentanyl] carbamate
CID 175893194
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate
CID 119029033
tert-butyl (2R,4S)-4-[3-(4-bromo-3-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylate
CID 170529763
tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate
CID 166677856
tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane
CID 158098307
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812
tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate
CID 172914604
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate (CID 130440755) is tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate is Cc1c(C=O)ccc2c1cc(C#N)n2CCC1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is VURMZAKUOMKHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-16-12-18(8-10-26(16)23(29)30-24(3,4)5)9-11-27-20(14-25)13-21-17(2)19(15-28)6-7-22(21)27/h6-7,13,15-16,18H,8-12H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate?
tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 130440755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).