N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

C25H26N4O4 — CID 4868674

IUPACN-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(NC(=O)C(NC(=O)c2cc3c(cn2)[nH]c2ccccc23)C(C)C)cc1OC
InChIInChI=1S/C25H26N4O4/c1-14(2)23(25(31)27-15-9-10-21(32-3)22(11-15)33-4)29-24(30)19-12-17-16-7-5-6-8-18(16)28-20(17)13-26-19/h5-14,23,28H,1-4H3,(H,27,31)(H,29,30)
InChIKeyNZXABTGSSIEIJZ-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.13
Rot. Bonds7

About N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 4868674) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID4868674
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(NC(=O)C(NC(=O)c2cc3c(cn2)[nH]c2ccccc23)C(C)C)cc1OC
InChIInChI=1S/C25H26N4O4/c1-14(2)23(25(31)27-15-9-10-21(32-3)22(11-15)33-4)29-24(30)19-12-17-16-7-5-6-8-18(16)28-20(17)13-26-19/h5-14,23,28H,1-4H3,(H,27,31)(H,29,30)
InChIKeyNZXABTGSSIEIJZ-UHFFFAOYSA-N
XLogP4.13
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4839218
3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid
CID 4839071
N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4838770
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4964733
methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
CID 78302283
N-[1-oxo-1-[(2-oxochromen-6-yl)amino]propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4839577
methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195196
propan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 10467488
N-[1-(4-ethoxy-3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42916532
N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4964731
1-[3-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 4838774

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 4868674) is N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is COc1ccc(NC(=O)C(NC(=O)c2cc3c(cn2)[nH]c2ccccc23)C(C)C)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is NZXABTGSSIEIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-14(2)23(25(31)27-15-9-10-21(32-3)22(11-15)33-4)29-24(30)19-12-17-16-7-5-6-8-18(16)28-20(17)13-26-19/h5-14,23,28H,1-4H3,(H,27,31)(H,29,30).
What are the key properties of N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 4868674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).