N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide

C26H25N3O5 — CID 67663809

IUPACN-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide
SMILESCCC(C(=O)Nc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25N3O5/c1-4-19(16-9-12-18(13-10-16)29(31)32)26(30)28-25-20-7-5-6-8-21(20)27-24(25)17-11-14-22(33-2)23(15-17)34-3/h5-15,19,27H,4H2,1-3H3,(H,28,30)
InChIKeyCPKNBJFMJGQCGH-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.89
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide

N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide (PubChem CID 67663809) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide
PubChem CID67663809
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide
SMILESCCC(C(=O)Nc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25N3O5/c1-4-19(16-9-12-18(13-10-16)29(31)32)26(30)28-25-20-7-5-6-8-21(20)27-24(25)17-11-14-22(33-2)23(15-17)34-3/h5-15,19,27H,4H2,1-3H3,(H,28,30)
InChIKeyCPKNBJFMJGQCGH-UHFFFAOYSA-N
XLogP5.89
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
(2S)-N-[5-cyclopropyl-3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-2-phenylbutanamide
CID 93005058
3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 3478948
3-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methyl-1H-indol-3-yl)propanamide
CID 112527043
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 8753853
N-ethyl-2-(4-nitrophenyl)butanamide
CID 20667169
1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one
CID 142064479
N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]urea
CID 53114266
1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]urea
CID 53114255
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide
CID 151821417
2-(3,4-dimethoxyphenyl)-3-propyl-1H-indole;ethane
CID 143177705

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide (CID 67663809) is N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide is CCC(C(=O)Nc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide?
The InChIKey is CPKNBJFMJGQCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-4-19(16-9-12-18(13-10-16)29(31)32)26(30)28-25-20-7-5-6-8-21(20)27-24(25)17-11-14-22(33-2)23(15-17)34-3/h5-15,19,27H,4H2,1-3H3,(H,28,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide?
N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide has a molecular weight of 459.50 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-1H-indol-3-yl]-2-(4-nitrophenyl)butanamide is sourced from PubChem (CID 67663809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).