cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate

C23H32N2O4 — CID 171483504

IUPACcyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate
SMILESCC(C)(C)OC(=O)NCCc1c(CC(=O)OC2CCCCC2)[nH]c2ccccc12
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)24-14-13-18-17-11-7-8-12-19(17)25-20(18)15-21(26)28-16-9-5-4-6-10-16/h7-8,11-12,16,25H,4-6,9-10,13-15H2,1-3H3,(H,24,27)
InChIKeyMKRFHAUEKNHNLG-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.65
Rot. Bonds6

About cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate

cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate (PubChem CID 171483504) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate
PubChem CID171483504
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Namecyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate
SMILESCC(C)(C)OC(=O)NCCc1c(CC(=O)OC2CCCCC2)[nH]c2ccccc12
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)24-14-13-18-17-11-7-8-12-19(17)25-20(18)15-21(26)28-16-9-5-4-6-10-16/h7-8,11-12,16,25H,4-6,9-10,13-15H2,1-3H3,(H,24,27)
InChIKeyMKRFHAUEKNHNLG-UHFFFAOYSA-N
XLogP4.65
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.65
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

methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate
CID 132534422
tert-butyl N-[[2-[(cyclohexylamino)methyl]phenyl]methyl]carbamate
CID 103698918
tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
CID 70124222
N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119313731
ethyl 2-(3-ethyl-1H-indol-2-yl)acetate
CID 15424486
tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate
CID 102125235
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
cyclopentyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 10455561
tert-butyl N-[2-(cyclododecylamino)ethyl]carbamate
CID 107241352
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-(2-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 39869621
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
CID 69452864

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate?
The IUPAC name of cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate (CID 171483504) is cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate?
The canonical SMILES for cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate is CC(C)(C)OC(=O)NCCc1c(CC(=O)OC2CCCCC2)[nH]c2ccccc12.
What is the InChIKey of cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate?
The InChIKey is MKRFHAUEKNHNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)24-14-13-18-17-11-7-8-12-19(17)25-20(18)15-21(26)28-16-9-5-4-6-10-16/h7-8,11-12,16,25H,4-6,9-10,13-15H2,1-3H3,(H,24,27).
What are the key properties of cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate?
cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate has a molecular weight of 400.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate is sourced from PubChem (CID 171483504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).