tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate

C31H36N2O3 — CID 67249284

IUPACtert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCCC4)c(C#N)c3)ccc12
InChIInChI=1S/C31H36N2O3/c1-31(2,3)36-30(34)18-23-13-14-33-28-12-10-26(16-24(28)17-29(23)33)35-20-21-9-11-27(25(15-21)19-32)22-7-5-4-6-8-22/h9-12,15-17,22-23H,4-8,13-14,18,20H2,1-3H3
InChIKeyVFICUOIGVHUGEW-UHFFFAOYSA-N
MW484.64 g/mol
LogP7.36
Rot. Bonds6

About tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate

tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate (PubChem CID 67249284) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
PubChem CID67249284
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Nametert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCCC4)c(C#N)c3)ccc12
InChIInChI=1S/C31H36N2O3/c1-31(2,3)36-30(34)18-23-13-14-33-28-12-10-26(16-24(28)17-29(23)33)35-20-21-9-11-27(25(15-21)19-32)22-7-5-4-6-8-22/h9-12,15-17,22-23H,4-8,13-14,18,20H2,1-3H3
InChIKeyVFICUOIGVHUGEW-UHFFFAOYSA-N
XLogP7.36
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate (CID 67249284) is tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is CC(C)(C)OC(=O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCCC4)c(C#N)c3)ccc12.
What is the InChIKey of tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
The InChIKey is VFICUOIGVHUGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-31(2,3)36-30(34)18-23-13-14-33-28-12-10-26(16-24(28)17-29(23)33)35-20-21-9-11-27(25(15-21)19-32)22-7-5-4-6-8-22/h9-12,15-17,22-23H,4-8,13-14,18,20H2,1-3H3.
What are the key properties of tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?
tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate has a molecular weight of 484.64 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is sourced from PubChem (CID 67249284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).