tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate

C24H31N3O2 — CID 132537903

IUPACtert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1c[nH]c2ccccc12)C[C@H]1CC=CC[C@@H]1CC#N
InChIInChI=1S/C24H31N3O2/c1-24(2,3)29-23(28)27(17-20-9-5-4-8-18(20)12-14-25)15-13-19-16-26-22-11-7-6-10-21(19)22/h4-7,10-11,16,18,20,26H,8-9,12-13,15,17H2,1-3H3/t18-,20-/m1/s1
InChIKeyHJSUUNGFZBQOGU-UYAOXDASSA-N
MW393.53 g/mol
LogP5.44
Rot. Bonds6

About tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 132537903) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID132537903
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Nametert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1c[nH]c2ccccc12)C[C@H]1CC=CC[C@@H]1CC#N
InChIInChI=1S/C24H31N3O2/c1-24(2,3)29-23(28)27(17-20-9-5-4-8-18(20)12-14-25)15-13-19-16-26-22-11-7-6-10-21(19)22/h4-7,10-11,16,18,20,26H,8-9,12-13,15,17H2,1-3H3/t18-,20-/m1/s1
InChIKeyHJSUUNGFZBQOGU-UYAOXDASSA-N
XLogP5.44
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 122388919
tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate
CID 25135384
3-cyano-N-[2-(1H-indol-3-yl)ethyl]-N-methylpropanamide
CID 115174014
2-(1H-indol-3-yl)ethyl-methylcyanamide
CID 117029366
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 110733094
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 42700935
N-[2-(1H-indol-3-yl)ethyl]-N-methylcyclopentanecarboxamide
CID 110733076
N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-(methoxyamino)acetamide
CID 145368155
CID 156836279
CID 156836279
tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 174489341
1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108864863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate (CID 132537903) is tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1c[nH]c2ccccc12)C[C@H]1CC=CC[C@@H]1CC#N.
What is the InChIKey of tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is HJSUUNGFZBQOGU-UYAOXDASSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-24(2,3)29-23(28)27(17-20-9-5-4-8-18(20)12-14-25)15-13-19-16-26-22-11-7-6-10-21(19)22/h4-7,10-11,16,18,20,26H,8-9,12-13,15,17H2,1-3H3/t18-,20-/m1/s1.
What are the key properties of tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 393.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,6R)-6-(cyanomethyl)cyclohex-3-en-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 132537903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).