tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate

C29H31N3O4 — CID 118551904

IUPACtert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)C1
InChIInChI=1S/C29H31N3O4/c1-29(2,3)36-28(33)32-12-9-20(18-32)26-16-24-23(5-4-6-25(24)31-26)19-7-8-27(21(15-19)17-30)35-22-10-13-34-14-11-22/h4-9,15-16,22,31H,10-14,18H2,1-3H3
InChIKeyOONXMEHHWHZDQA-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.90
Rot. Bonds4

About tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 118551904) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID118551904
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Nametert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)C1
InChIInChI=1S/C29H31N3O4/c1-29(2,3)36-28(33)32-12-9-20(18-32)26-16-24-23(5-4-6-25(24)31-26)19-7-8-27(21(15-19)17-30)35-22-10-13-34-14-11-22/h4-9,15-16,22,31H,10-14,18H2,1-3H3
InChIKeyOONXMEHHWHZDQA-UHFFFAOYSA-N
XLogP5.90
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate (CID 118551904) is tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)C1.
What is the InChIKey of tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is OONXMEHHWHZDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-29(2,3)36-28(33)32-12-9-20(18-32)26-16-24-23(5-4-6-25(24)31-26)19-7-8-27(21(15-19)17-30)35-22-10-13-34-14-11-22/h4-9,15-16,22,31H,10-14,18H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 118551904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).