N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide

C22H16ClN3O4 — CID 127051118

IUPACN-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(OCc2ccc(Cl)cc2)cc1)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C22H16ClN3O4/c23-16-3-1-14(2-4-16)13-30-19-8-5-17(6-9-19)24-22(27)21-12-15-11-18(26(28)29)7-10-20(15)25-21/h1-12,25H,13H2,(H,24,27)
InChIKeyZPLVWLVSHBFYPH-UHFFFAOYSA-N
MW421.84 g/mol
LogP5.56
Rot. Bonds6

About N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide

N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide (PubChem CID 127051118) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide
PubChem CID127051118
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC NameN-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(OCc2ccc(Cl)cc2)cc1)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C22H16ClN3O4/c23-16-3-1-14(2-4-16)13-30-19-8-5-17(6-9-19)24-22(27)21-12-15-11-18(26(28)29)7-10-20(15)25-21/h1-12,25H,13H2,(H,24,27)
InChIKeyZPLVWLVSHBFYPH-UHFFFAOYSA-N
XLogP5.56
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.84
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

7-chloro-N-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-indole-2-carboxamide
CID 108791740
N-(2-formyl-1H-indol-5-yl)-5-nitro-1H-indole-2-carboxamide
CID 89298247
N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide
CID 127051943
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
N-(4-morpholin-4-ylphenyl)-5-nitro-1H-indole-2-carboxamide
CID 127051385
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 26850877
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001
N-[(3-nitrophenyl)methylideneamino]-5-phenylmethoxy-1H-indole-2-carboxamide
CID 3889062
N-(2,5-dichlorophenyl)-4-[(4-nitrophenoxy)methyl]benzamide
CID 1229718
3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
CID 1225516
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126061280

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide (CID 127051118) is N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide is O=C(Nc1ccc(OCc2ccc(Cl)cc2)cc1)c1cc2cc([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide?
The InChIKey is ZPLVWLVSHBFYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c23-16-3-1-14(2-4-16)13-30-19-8-5-17(6-9-19)24-22(27)21-12-15-11-18(26(28)29)7-10-20(15)25-21/h1-12,25H,13H2,(H,24,27).
What are the key properties of N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide?
N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide has a molecular weight of 421.84 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 127051118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).