N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide

C15H14Cl2N4O — CID 45103998

IUPACN-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(Cl)c2c(n1)[nH]c1cccc(Cl)c12
InChIInChI=1S/C15H14Cl2N4O/c1-15(2,3)13(22)21-14-19-11(17)10-9-7(16)5-4-6-8(9)18-12(10)20-14/h4-6H,1-3H3,(H2,18,19,20,21,22)
InChIKeyMOMMLUORPRPTQM-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.40
Rot. Bonds1

About N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide

N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide (PubChem CID 45103998) has the molecular formula C15H14Cl2N4O and a molecular weight of 337.21 g/mol. Its IUPAC name is N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide
PubChem CID45103998
Molecular FormulaC15H14Cl2N4O
Molecular Weight337.21 g/mol
Exact Mass336.05
IUPAC NameN-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(Cl)c2c(n1)[nH]c1cccc(Cl)c12
InChIInChI=1S/C15H14Cl2N4O/c1-15(2,3)13(22)21-14-19-11(17)10-9-7(16)5-4-6-8(9)18-12(10)20-14/h4-6H,1-3H3,(H2,18,19,20,21,22)
InChIKeyMOMMLUORPRPTQM-UHFFFAOYSA-N
XLogP4.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2,2-dimethylpropanamide
CID 17100751
N-[4-[6-[4,6-bis(2,2-dimethylpropanoylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]-6-(2,2-dimethylpropanoylamino)-1,3,5-triazin-2-yl]-2,2-dimethylpropanamide
CID 5246721
N-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 30476399
1-(3,4-dichloro-1H-indol-2-yl)ethanone
CID 115036474
3,4-dichloro-N-[3-(2,2-dimethylpropanoylamino)phenyl]benzamide
CID 55532232
N-(4-chloro-5-methoxyquinazolin-2-yl)acetamide
CID 89215875
N-(5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
CID 10570348
N-(3-acetamidophenyl)-4-chloro-2-methyl-1H-indole-3-carboxamide
CID 110861279
N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2,2-trifluoroacetamide
CID 162534510
2,2-dimethyl-N-[6-(nitrosomethyl)-2-pyridinyl]propanamide
CID 90865597
methyl 3-amino-4-chloro-1H-indole-2-carboxylate
CID 4777731
3-amino-N-(4-chloro-1H-benzimidazol-2-yl)-2-methylbutanamide
CID 120501807

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide?
The IUPAC name of N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide (CID 45103998) is N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nc(Cl)c2c(n1)[nH]c1cccc(Cl)c12.
What is the InChIKey of N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide?
The InChIKey is MOMMLUORPRPTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O/c1-15(2,3)13(22)21-14-19-11(17)10-9-7(16)5-4-6-8(9)18-12(10)20-14/h4-6H,1-3H3,(H2,18,19,20,21,22).
What are the key properties of N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide?
N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide has a molecular weight of 337.21 g/mol, XLogP of 4.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-9H-pyrimido[4,5-b]indol-2-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 45103998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).