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

C22H18N6O3 — CID 6221789

IUPACN-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)C(=O)Nc2cccc3nonc23)cc2c1[nH]c1ccccc12
InChIInChI=1S/C22H18N6O3/c1-11-19-14(13-6-3-4-7-15(13)25-19)10-18(23-11)22(30)24-12(2)21(29)26-16-8-5-9-17-20(16)28-31-27-17/h3-10,12,25H,1-2H3,(H,24,30)(H,26,29)
InChIKeyUDTMXUCCAKNMDI-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.32
Rot. Bonds4

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

N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 6221789) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID6221789
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC NameN-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)C(=O)Nc2cccc3nonc23)cc2c1[nH]c1ccccc12
InChIInChI=1S/C22H18N6O3/c1-11-19-14(13-6-3-4-7-15(13)25-19)10-18(23-11)22(30)24-12(2)21(29)26-16-8-5-9-17-20(16)28-31-27-17/h3-10,12,25H,1-2H3,(H,24,30)(H,26,29)
InChIKeyUDTMXUCCAKNMDI-UHFFFAOYSA-N
XLogP3.32
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide (CID 6221789) is N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-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]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide is Cc1nc(C(=O)NC(C)C(=O)Nc2cccc3nonc23)cc2c1[nH]c1ccccc12.
What is the InChIKey of N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is UDTMXUCCAKNMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-11-19-14(13-6-3-4-7-15(13)25-19)10-18(23-11)22(30)24-12(2)21(29)26-16-8-5-9-17-20(16)28-31-27-17/h3-10,12,25H,1-2H3,(H,24,30)(H,26,29).
What are the key properties of N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[1-(2,1,3-benzoxadiazol-4-ylamino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 3.32, 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]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 6221789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).