N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide

C26H20N4O5 — CID 3236606

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C26H20N4O5/c1-29-19-6-4-3-5-18(19)22-23(25(31)27-15-7-12-20-21(13-15)35-14-34-20)28-30(26(32)24(22)29)16-8-10-17(33-2)11-9-16/h3-13H,14H2,1-2H3,(H,27,31)
InChIKeyMTNNMLDCKULVTJ-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.87
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide

N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide (PubChem CID 3236606) has the molecular formula C26H20N4O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
PubChem CID3236606
Molecular FormulaC26H20N4O5
Molecular Weight468.47 g/mol
Exact Mass468.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C26H20N4O5/c1-29-19-6-4-3-5-18(19)22-23(25(31)27-15-7-12-20-21(13-15)35-14-34-20)28-30(26(32)24(22)29)16-8-10-17(33-2)11-9-16/h3-13H,14H2,1-2H3,(H,27,31)
InChIKeyMTNNMLDCKULVTJ-UHFFFAOYSA-N
XLogP3.87
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(4-Benzo[1,3]dioxol-5-yl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid amide
CID 9823464
N-(1,3-benzodioxol-5-yl)-5-methoxy-1H-indole-2-carboxamide
CID 2742887
N-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-1H-indole-2-carboxamide
CID 2809943
N-(1,3-benzodioxol-5-yl)-5,7-dimethyl-1H-indole-2-carboxamide
CID 2823673
N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117369
N-Benzo(1,3)dioxol-5-yl-2-(3-formyl-indol-1-yl)-acetamide
CID 701694
2-(3-acetyl-2-methyl-1H-indol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2231355
3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3236257
N-(2-furylmethyl)-3-(4-methoxyphenyl)-5-methyl-4-oxo-4,5-dihydro-3H-pyridazino[4,5-b]indole-1-carboxamide
CID 3245156
3-{2-[(3,4-dimethoxyphenyl)amino]-2-oxoethyl}-1-methyl-1H-indole-2-carboxylic acid
CID 4661781
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 4898982
N-[2-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 4992805

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide (CID 3236606) is N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide is COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3c4ccccc4n(C)c3c2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is MTNNMLDCKULVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5/c1-29-19-6-4-3-5-18(19)22-23(25(31)27-15-7-12-20-21(13-15)35-14-34-20)28-30(26(32)24(22)29)16-8-10-17(33-2)11-9-16/h3-13H,14H2,1-2H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 468.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 3236606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).