N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine

C48H40N10O2 — CID 157306283

IUPACN-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine
SMILESCn1ccc2ccc(-c3cc(NCc4cccc(N)c4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(NCc4cccc([N+](=O)[O-])c4)cc4nccnc34)cc21
InChIInChI=1S/C24H19N5O2.C24H21N5/c1-28-10-7-17-5-6-18(12-23(17)28)21-13-19(14-22-24(21)26-9-8-25-22)27-15-16-3-2-4-20(11-16)29(30)31;1-29-10-7-17-5-6-18(12-23(17)29)21-13-20(14-22-24(21)27-9-8-26-22)28-15-16-3-2-4-19(25)11-16/h2-14,27H,15H2,1H3;2-14,28H,15,25H2,1H3
InChIKeyBCMYCVMNIOSZRP-UHFFFAOYSA-N
MW788.92 g/mol
LogP10.29
Rot. Bonds9

About N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine

N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine (PubChem CID 157306283) has the molecular formula C48H40N10O2 and a molecular weight of 788.92 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine
PubChem CID157306283
Molecular FormulaC48H40N10O2
Molecular Weight788.92 g/mol
Exact Mass788.33
IUPAC NameN-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine
SMILESCn1ccc2ccc(-c3cc(NCc4cccc(N)c4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(NCc4cccc([N+](=O)[O-])c4)cc4nccnc34)cc21
InChIInChI=1S/C24H19N5O2.C24H21N5/c1-28-10-7-17-5-6-18(12-23(17)28)21-13-19(14-22-24(21)26-9-8-25-22)27-15-16-3-2-4-20(11-16)29(30)31;1-29-10-7-17-5-6-18(12-23(17)29)21-13-20(14-22-24(21)27-9-8-26-22)28-15-16-3-2-4-19(25)11-16/h2-14,27H,15H2,1H3;2-14,28H,15,25H2,1H3
InChIKeyBCMYCVMNIOSZRP-UHFFFAOYSA-N
XLogP10.29
TPSA154.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.92
LogP ≤ 510.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloropyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;8-(1-methylindol-5-yl)quinoxalin-6-amine
CID 159415937
N-[(2-aminopyrimidin-5-yl)methyl]-8-(1-methylindol-5-yl)quinoxalin-6-amine;7-chloro-5-(1-methylindol-5-yl)quinoxaline;8-(1-methylindol-5-yl)quinoxalin-6-amine
CID 159414227
8-(1-methylindol-6-yl)-N-(1-pyridin-4-ylethyl)quinoxalin-6-amine
CID 122689036
8-(1-methylindol-6-yl)-N-(1-pyridin-3-ylethyl)quinoxalin-6-amine
CID 122689144
2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid
CID 122690911
N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
CID 174518806
8-(1-methylindol-5-yl)-N-(piperidin-2-ylmethyl)quinoxalin-6-amine
CID 122688970
N-[(R)-(6-methylidene-1H-pyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 134509466
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 80648081
5-(4-chlorophenyl)-1-methyl-N-[(3-nitrophenyl)methyl]imidazol-2-amine
CID 4298645
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine?
The IUPAC name of N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine (CID 157306283) is N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine?
The canonical SMILES for N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine is Cn1ccc2ccc(-c3cc(NCc4cccc(N)c4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(NCc4cccc([N+](=O)[O-])c4)cc4nccnc34)cc21.
What is the InChIKey of N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine?
The InChIKey is BCMYCVMNIOSZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2.C24H21N5/c1-28-10-7-17-5-6-18(12-23(17)28)21-13-19(14-22-24(21)26-9-8-25-22)27-15-16-3-2-4-20(11-16)29(30)31;1-29-10-7-17-5-6-18(12-23(17)29)21-13-20(14-22-24(21)27-9-8-26-22)28-15-16-3-2-4-19(25)11-16/h2-14,27H,15H2,1H3;2-14,28H,15,25H2,1H3.
What are the key properties of N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine?
N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine has a molecular weight of 788.92 g/mol, XLogP of 10.29, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;8-(1-methylindol-6-yl)-N-[(3-nitrophenyl)methyl]quinoxalin-6-amine is sourced from PubChem (CID 157306283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).