tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate

C27H26N4O3 — CID 72652990

IUPACtert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=Cc2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c2ccccc21
InChIInChI=1S/C27H26N4O3/c1-27(2,3)34-26(33)31-16-18(20-6-4-5-7-24(20)31)8-9-19-14-17(10-12-28-19)23-15-21-22(30-23)11-13-29-25(21)32/h4-10,12,14-16,30H,11,13H2,1-3H3,(H,29,32)
InChIKeyRAIPFOCQNSJQRK-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate

tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate (PubChem CID 72652990) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate
PubChem CID72652990
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Nametert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=Cc2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c2ccccc21
InChIInChI=1S/C27H26N4O3/c1-27(2,3)34-26(33)31-16-18(20-6-4-5-7-24(20)31)8-9-19-14-17(10-12-28-19)23-15-21-22(30-23)11-13-29-25(21)32/h4-10,12,14-16,30H,11,13H2,1-3H3,(H,29,32)
InChIKeyRAIPFOCQNSJQRK-UHFFFAOYSA-N
XLogP5.27
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate (CID 72652990) is tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C=Cc2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate?
The InChIKey is RAIPFOCQNSJQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-27(2,3)34-26(33)31-16-18(20-6-4-5-7-24(20)31)8-9-19-14-17(10-12-28-19)23-15-21-22(30-23)11-13-29-25(21)32/h4-10,12,14-16,30H,11,13H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate?
tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate is sourced from PubChem (CID 72652990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).