tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C36H30N4O4 — CID 52949287

IUPACtert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIInChI=1S/C36H30N4O4/c1-35(2,3)43-33(41)29-17-25-23-15-21(11-13-27(23)39-31(25)19-37-29)9-7-8-10-22-12-14-28-24(16-22)26-18-30(38-20-32(26)40-28)34(42)44-36(4,5)6/h11-20,39-40H,1-6H3
InChIKeyPRAPAJSGMGWZLK-UHFFFAOYSA-N
MW582.66 g/mol
LogP7.06
Rot. Bonds2

About tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate

tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 52949287) has the molecular formula C36H30N4O4 and a molecular weight of 582.66 g/mol. Its IUPAC name is tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID52949287
Molecular FormulaC36H30N4O4
Molecular Weight582.66 g/mol
Exact Mass582.23
IUPAC Nametert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIInChI=1S/C36H30N4O4/c1-35(2,3)43-33(41)29-17-25-23-15-21(11-13-27(23)39-31(25)19-37-29)9-7-8-10-22-12-14-28-24(16-22)26-18-30(38-20-32(26)40-28)34(42)44-36(4,5)6/h11-20,39-40H,1-6H3
InChIKeyPRAPAJSGMGWZLK-UHFFFAOYSA-N
XLogP7.06
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 52949287) is tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate is CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12.
What is the InChIKey of tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is PRAPAJSGMGWZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O4/c1-35(2,3)43-33(41)29-17-25-23-15-21(11-13-27(23)39-31(25)19-37-29)9-7-8-10-22-12-14-28-24(16-22)26-18-30(38-20-32(26)40-28)34(42)44-36(4,5)6/h11-20,39-40H,1-6H3.
What are the key properties of tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 582.66 g/mol, XLogP of 7.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]buta-1,3-diynyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52949287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).