N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

C21H16N6O3 — CID 4964731

IUPACN-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCC(NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)Nc1cccc2nonc12
InChIInChI=1S/C21H16N6O3/c1-11(20(28)25-15-7-4-8-16-19(15)27-30-26-16)23-21(29)17-9-13-12-5-2-3-6-14(12)24-18(13)10-22-17/h2-11,24H,1H3,(H,23,29)(H,25,28)
InChIKeySGGBOZSVCBDFMQ-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.01
Rot. Bonds4

About N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 4964731) has the molecular formula C21H16N6O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID4964731
Molecular FormulaC21H16N6O3
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC NameN-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCC(NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)Nc1cccc2nonc12
InChIInChI=1S/C21H16N6O3/c1-11(20(28)25-15-7-4-8-16-19(15)27-30-26-16)23-21(29)17-9-13-12-5-2-3-6-14(12)24-18(13)10-22-17/h2-11,24H,1H3,(H,23,29)(H,25,28)
InChIKeySGGBOZSVCBDFMQ-UHFFFAOYSA-N
XLogP3.01
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6221789
(2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 8015997
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-(2-methoxyethylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4964733
N-[1-oxo-1-[(2-oxochromen-6-yl)amino]propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4839577
methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
CID 78302283
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4868674
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
propan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 10467488
methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
(1S)-1-(9H-pyrido[3,4-b]indol-3-yl)ethanol
CID 129365033

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 4964731) is N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is CC(NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)Nc1cccc2nonc12.
What is the InChIKey of N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is SGGBOZSVCBDFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3/c1-11(20(28)25-15-7-4-8-16-19(15)27-30-26-16)23-21(29)17-9-13-12-5-2-3-6-14(12)24-18(13)10-22-17/h2-11,24H,1H3,(H,23,29)(H,25,28).
What are the key properties of N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 4964731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).