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

C34H30N4O4 — CID 11512410

IUPACtert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIInChI=1S/C34H30N4O4/c1-33(2,3)41-31(39)27-15-23-21-13-19(9-11-25(21)37-29(23)17-35-27)7-8-20-10-12-26-22(14-20)24-16-28(36-18-30(24)38-26)32(40)42-34(4,5)6/h9-18,37-38H,1-6H3
InChIKeyXJCSIGHRPMXCCH-UHFFFAOYSA-N
MW558.64 g/mol
LogP7.06
Rot. Bonds2

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

tert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 11512410) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is tert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID11512410
Molecular FormulaC34H30N4O4
Molecular Weight558.64 g/mol
Exact Mass558.23
IUPAC Nametert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIInChI=1S/C34H30N4O4/c1-33(2,3)41-31(39)27-15-23-21-13-19(9-11-25(21)37-29(23)17-35-27)7-8-20-10-12-26-22(14-20)24-16-28(36-18-30(24)38-26)32(40)42-34(4,5)6/h9-18,37-38H,1-6H3
InChIKeyXJCSIGHRPMXCCH-UHFFFAOYSA-N
XLogP7.06
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
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-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-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-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 11512410) is tert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate is CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12.
What is the InChIKey of tert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XJCSIGHRPMXCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-33(2,3)41-31(39)27-15-23-21-13-19(9-11-25(21)37-29(23)17-35-27)7-8-20-10-12-26-22(14-20)24-16-28(36-18-30(24)38-26)32(40)42-34(4,5)6/h9-18,37-38H,1-6H3.
What are the key properties of tert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
tert-butyl 6-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 558.64 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-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-9H-pyrido[3,4-b]indol-6-yl]ethynyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11512410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).