aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide

C58H47ClF2N8O4 — CID 158646762

IUPACaniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide
SMILESFc1ccc(CCl)cc1.Nc1ccccc1.O=C(Nc1ccncc1)C(=O)c1c[nH]c2ccccc12.O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H16FN3O2.C15H11N3O2.C8H7N.C7H6ClF.C6H7N/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17;19-14(15(20)18-10-5-7-16-8-6-10)12-9-17-13-4-2-1-3-11(12)13;1-2-4-8-7(3-1)5-6-9-8;8-5-6-1-3-7(9)4-2-6;7-6-4-2-1-3-5-6/h1-12,14H,13H2,(H,24,25,28);1-9,17H,(H,16,18,20);1-6,9H;1-4H,5H2;1-5H,7H2
InChIKeyIBBGNNLDCMGTQY-UHFFFAOYSA-N
MW993.52 g/mol
LogP12.43
Rot. Bonds9

About aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide

aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide (PubChem CID 158646762) has the molecular formula C58H47ClF2N8O4 and a molecular weight of 993.52 g/mol. Its IUPAC name is aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide.

Molecular Properties

Compound Nameaniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide
PubChem CID158646762
Molecular FormulaC58H47ClF2N8O4
Molecular Weight993.52 g/mol
Exact Mass992.34
IUPAC Nameaniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide
SMILESFc1ccc(CCl)cc1.Nc1ccccc1.O=C(Nc1ccncc1)C(=O)c1c[nH]c2ccccc12.O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H16FN3O2.C15H11N3O2.C8H7N.C7H6ClF.C6H7N/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17;19-14(15(20)18-10-5-7-16-8-6-10)12-9-17-13-4-2-1-3-11(12)13;1-2-4-8-7(3-1)5-6-9-8;8-5-6-1-3-7(9)4-2-6;7-6-4-2-1-3-5-6/h1-12,14H,13H2,(H,24,25,28);1-9,17H,(H,16,18,20);1-6,9H;1-4H,5H2;1-5H,7H2
InChIKeyIBBGNNLDCMGTQY-UHFFFAOYSA-N
XLogP12.43
TPSA180.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.52
LogP ≤ 512.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide?
The IUPAC name of aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide (CID 158646762) is aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide.
What is the SMILES notation for aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide?
The canonical SMILES for aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide is Fc1ccc(CCl)cc1.Nc1ccccc1.O=C(Nc1ccncc1)C(=O)c1c[nH]c2ccccc12.O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12.c1ccc2[nH]ccc2c1.
What is the InChIKey of aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide?
The InChIKey is IBBGNNLDCMGTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2.C15H11N3O2.C8H7N.C7H6ClF.C6H7N/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17;19-14(15(20)18-10-5-7-16-8-6-10)12-9-17-13-4-2-1-3-11(12)13;1-2-4-8-7(3-1)5-6-9-8;8-5-6-1-3-7(9)4-2-6;7-6-4-2-1-3-5-6/h1-12,14H,13H2,(H,24,25,28);1-9,17H,(H,16,18,20);1-6,9H;1-4H,5H2;1-5H,7H2.
What are the key properties of aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide?
aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide has a molecular weight of 993.52 g/mol, XLogP of 12.43, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1-(chloromethyl)-4-fluorobenzene;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide is sourced from PubChem (CID 158646762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).