N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide

C18H14ClN3O4 — CID 3473830

IUPACN-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide
SMILESCC(=O)n1cc(N(C(=O)CCl)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C18H14ClN3O4/c1-12(23)20-11-17(15-4-2-3-5-16(15)20)21(18(24)10-19)13-6-8-14(9-7-13)22(25)26/h2-9,11H,10H2,1H3
InChIKeyBCTFKVRWPMIDNA-UHFFFAOYSA-N
MW371.78 g/mol
LogP4.11
Rot. Bonds4

About N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide

N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide (PubChem CID 3473830) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide
PubChem CID3473830
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC NameN-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide
SMILESCC(=O)n1cc(N(C(=O)CCl)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C18H14ClN3O4/c1-12(23)20-11-17(15-4-2-3-5-16(15)20)21(18(24)10-19)13-6-8-14(9-7-13)22(25)26/h2-9,11H,10H2,1H3
InChIKeyBCTFKVRWPMIDNA-UHFFFAOYSA-N
XLogP4.11
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide?
The IUPAC name of N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide (CID 3473830) is N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide is CC(=O)n1cc(N(C(=O)CCl)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide?
The InChIKey is BCTFKVRWPMIDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-12(23)20-11-17(15-4-2-3-5-16(15)20)21(18(24)10-19)13-6-8-14(9-7-13)22(25)26/h2-9,11H,10H2,1H3.
What are the key properties of N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide?
N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide has a molecular weight of 371.78 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylindol-3-yl)-2-chloro-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3473830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).