tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate

C32H30N4O4 — CID 118537600

IUPACtert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)ccc21
InChIInChI=1S/C32H30N4O4/c1-32(2,3)40-31(37)36-13-9-22-17-21(4-6-28(22)36)27-18-26-25(8-12-34-30(26)35-27)20-5-7-29(23(16-20)19-33)39-24-10-14-38-15-11-24/h4-9,12-13,16-18,24H,10-11,14-15H2,1-3H3,(H,34,35)
InChIKeyGKQHSOCBDYDQCX-UHFFFAOYSA-N
MW534.62 g/mol
LogP7.06
Rot. Bonds4

About tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate

tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate (PubChem CID 118537600) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate
PubChem CID118537600
Molecular FormulaC32H30N4O4
Molecular Weight534.62 g/mol
Exact Mass534.23
IUPAC Nametert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)ccc21
InChIInChI=1S/C32H30N4O4/c1-32(2,3)40-31(37)36-13-9-22-17-21(4-6-28(22)36)27-18-26-25(8-12-34-30(26)35-27)20-5-7-29(23(16-20)19-33)39-24-10-14-38-15-11-24/h4-9,12-13,16-18,24H,10-11,14-15H2,1-3H3,(H,34,35)
InChIKeyGKQHSOCBDYDQCX-UHFFFAOYSA-N
XLogP7.06
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate (CID 118537600) is tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)ccc21.
What is the InChIKey of tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
The InChIKey is GKQHSOCBDYDQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4/c1-32(2,3)40-31(37)36-13-9-22-17-21(4-6-28(22)36)27-18-26-25(8-12-34-30(26)35-27)20-5-7-29(23(16-20)19-33)39-24-10-14-38-15-11-24/h4-9,12-13,16-18,24H,10-11,14-15H2,1-3H3,(H,34,35).
What are the key properties of tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate?
tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate is sourced from PubChem (CID 118537600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).