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

C27H26N4O3 — CID 91377501

IUPACtert-butyl 5-[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)n1ccc2cc(C=Cc3cc(-c4cc5c([nH]4)CCNC5=O)ccn3)ccc21
InChIInChI=1S/C27H26N4O3/c1-27(2,3)34-26(33)31-13-10-19-14-17(5-7-24(19)31)4-6-20-15-18(8-11-28-20)23-16-21-22(30-23)9-12-29-25(21)32/h4-8,10-11,13-16,30H,9,12H2,1-3H3,(H,29,32)
InChIKeyOMBBCAVNABTNTQ-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.27
Rot. Bonds3

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

tert-butyl 5-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate (PubChem CID 91377501) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl 5-[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 5-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate
PubChem CID91377501
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Nametert-butyl 5-[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)n1ccc2cc(C=Cc3cc(-c4cc5c([nH]4)CCNC5=O)ccn3)ccc21
InChIInChI=1S/C27H26N4O3/c1-27(2,3)34-26(33)31-13-10-19-14-17(5-7-24(19)31)4-6-20-15-18(8-11-28-20)23-16-21-22(30-23)9-12-29-25(21)32/h4-8,10-11,13-16,30H,9,12H2,1-3H3,(H,29,32)
InChIKeyOMBBCAVNABTNTQ-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

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

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Related Compounds

3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 2396
Tryptamide
CID 65768
3-(4-(4-(4-(5-oxo-1,6-naphthyridin-6(5H)-yl)phenyl)piperazin-1-yl)butyl)-1H-indole-5-carbonitrile
CID 118190855
3-(3-(4-(4-(5-oxo-1,6-naphthyridin-6(5H)-yl)phenyl)piperazin-1-yl)propyl)-1H-indole-5-carbonitrile
CID 118191039
Bisindolylmaleimide III
CID 2398
2-(2-Quinolin-3-ylpyridin-4-YL)-1,5,6,7-tetrahydro-4H-pyrrolo(3,2-C)pyridin-4-one
CID 10389239
Parvine
CID 320217
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
Piperazine, 1-(1H-indol-3-yloxoacetyl)-4-phenyl-
CID 3054779
5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
CID 5329109
3-(1H-indol-3-yl)-4-[1-(2-piperidin-2-ylethyl)indol-3-yl]pyrrole-2,5-dione
CID 2401

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[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 5-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate (CID 91377501) is tert-butyl 5-[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 5-[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 5-[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)n1ccc2cc(C=Cc3cc(-c4cc5c([nH]4)CCNC5=O)ccn3)ccc21.
What is the InChIKey of tert-butyl 5-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate?
The InChIKey is OMBBCAVNABTNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-27(2,3)34-26(33)31-13-10-19-14-17(5-7-24(19)31)4-6-20-15-18(8-11-28-20)23-16-21-22(30-23)9-12-29-25(21)32/h4-8,10-11,13-16,30H,9,12H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 5-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate?
tert-butyl 5-[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 5-[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 91377501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).