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Methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

C25H25N3O3 — CID 162666310

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc32)c(C)n1
InChIInChI=1S/C25H25N3O3/c1-14-22-19(13-21(26-14)24(30)31-5)18-12-17(10-11-20(18)28-22)27-23(29)15-6-8-16(9-7-15)25(2,3)4/h6-13,28H,1-5H3,(H,27,29)
InChIKeyCGGBQYUSUSSXPB-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.36
Rot. Bonds3

About Methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

Methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 162666310) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound NameMethyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID162666310
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Namemethyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc32)c(C)n1
InChIInChI=1S/C25H25N3O3/c1-14-22-19(13-21(26-14)24(30)31-5)18-12-17(10-11-20(18)28-22)27-23(29)15-6-8-16(9-7-15)25(2,3)4/h6-13,28H,1-5H3,(H,27,29)
InChIKeyCGGBQYUSUSSXPB-UHFFFAOYSA-N
XLogP5.36
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of Methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 162666310) is methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for Methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for Methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc32)c(C)n1.
What is the InChIKey of Methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CGGBQYUSUSSXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-14-22-19(13-21(26-14)24(30)31-5)18-12-17(10-11-20(18)28-22)27-23(29)15-6-8-16(9-7-15)25(2,3)4/h6-13,28H,1-5H3,(H,27,29).
What are the key properties of Methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
Methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 6-[(4-tert-butylbenzoyl)amino]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 162666310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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