N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide

C26H23N5O4 — CID 4238897

IUPACN-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2cc(C=NNC(=O)Cc3ccccc3[N+](=O)[O-])c3ccccc32)c1
InChIInChI=1S/C26H23N5O4/c1-18-7-6-9-21(13-18)28-26(33)17-30-16-20(22-10-3-5-12-24(22)30)15-27-29-25(32)14-19-8-2-4-11-23(19)31(34)35/h2-13,15-16H,14,17H2,1H3,(H,28,33)(H,29,32)
InChIKeyXBLXPXKUBGDNSM-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.19
Rot. Bonds8

About N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 4238897) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID4238897
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC NameN-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2cc(C=NNC(=O)Cc3ccccc3[N+](=O)[O-])c3ccccc32)c1
InChIInChI=1S/C26H23N5O4/c1-18-7-6-9-21(13-18)28-26(33)17-30-16-20(22-10-3-5-12-24(22)30)15-27-29-25(32)14-19-8-2-4-11-23(19)31(34)35/h2-13,15-16H,14,17H2,1H3,(H,28,33)(H,29,32)
InChIKeyXBLXPXKUBGDNSM-UHFFFAOYSA-N
XLogP4.19
TPSA118.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-(2-nitrophenyl)-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 3954599
2-[3-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126106352
N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3654678
2-(2,5-dimethylphenyl)-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]acetamide
CID 126364382
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 3582277
N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3567003
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
CID 3309799
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
N-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 5178741
N-[(4-methylphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3663531
N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3981786
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143816

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 4238897) is N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide is Cc1cccc(NC(=O)Cn2cc(C=NNC(=O)Cc3ccccc3[N+](=O)[O-])c3ccccc32)c1.
What is the InChIKey of N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is XBLXPXKUBGDNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-18-7-6-9-21(13-18)28-26(33)17-30-16-20(22-10-3-5-12-24(22)30)15-27-29-25(32)14-19-8-2-4-11-23(19)31(34)35/h2-13,15-16H,14,17H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 469.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 4238897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).