N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

C26H27N5O4 — CID 60617918

IUPACN-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(c2ccc3[nH]ccc3c2)C(C)CC(C)C)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H27N5O4/c1-16(2)13-17(3)29(20-9-10-21-19(15-20)11-12-27-21)26(33)25-24(32)14-18(4)30(28-25)22-7-5-6-8-23(22)31(34)35/h5-12,14-17,27H,13H2,1-4H3
InChIKeyGCPDXMRZFMQODA-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.01
Rot. Bonds7

About N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 60617918) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID60617918
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC NameN-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(c2ccc3[nH]ccc3c2)C(C)CC(C)C)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H27N5O4/c1-16(2)13-17(3)29(20-9-10-21-19(15-20)11-12-27-21)26(33)25-24(32)14-18(4)30(28-25)22-7-5-6-8-23(22)31(34)35/h5-12,14-17,27H,13H2,1-4H3
InChIKeyGCPDXMRZFMQODA-UHFFFAOYSA-N
XLogP5.01
TPSA114.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 60617918) is N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)N(c2ccc3[nH]ccc3c2)C(C)CC(C)C)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is GCPDXMRZFMQODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-16(2)13-17(3)29(20-9-10-21-19(15-20)11-12-27-21)26(33)25-24(32)14-18(4)30(28-25)22-7-5-6-8-23(22)31(34)35/h5-12,14-17,27H,13H2,1-4H3.
What are the key properties of N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 60617918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).