2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide

C85H86ClN13O10 — CID 159939491

IUPAC2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
SMILESC.C.C.C.C.Cc1ccncc1.Nc1ccc(Cn2cc(C(=O)C(=O)Nc3ccncc3)c3ccccc32)cc1.O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12.O=[N+]([O-])c1ccc(CCl)cc1.O=[N+]([O-])c1ccc(Cn2ccc3ccccc32)cc1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H16N4O4.C22H18N4O2.C15H12N2O2.C8H7N.C7H6ClNO2.C6H7N.5CH4/c27-21(22(28)24-16-9-11-23-12-10-16)19-14-25(20-4-2-1-3-18(19)20)13-15-5-7-17(8-6-15)26(29)30;23-16-7-5-15(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;18-17(19)14-7-5-12(6-8-14)11-16-10-9-13-3-1-2-4-15(13)16;1-2-4-8-7(3-1)5-6-9-8;8-5-6-1-3-7(4-2-6)9(10)11;1-6-2-4-7-5-3-6;;;;;/h1-12,14H,13H2,(H,23,24,28);1-12,14H,13,23H2,(H,24,25,28);1-10H,11H2;1-6,9H;1-4H,5H2;2-5H,1H3;5*1H4
InChIKeyOAROYYCIZQBRSP-UHFFFAOYSA-N
MW1485.16 g/mol
LogP19.97
Rot. Bonds16

About 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide

2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide (PubChem CID 159939491) has the molecular formula C85H86ClN13O10 and a molecular weight of 1485.16 g/mol. Its IUPAC name is 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
PubChem CID159939491
Molecular FormulaC85H86ClN13O10
Molecular Weight1485.16 g/mol
Exact Mass1483.63
IUPAC Name2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
SMILESC.C.C.C.C.Cc1ccncc1.Nc1ccc(Cn2cc(C(=O)C(=O)Nc3ccncc3)c3ccccc32)cc1.O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12.O=[N+]([O-])c1ccc(CCl)cc1.O=[N+]([O-])c1ccc(Cn2ccc3ccccc32)cc1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H16N4O4.C22H18N4O2.C15H12N2O2.C8H7N.C7H6ClNO2.C6H7N.5CH4/c27-21(22(28)24-16-9-11-23-12-10-16)19-14-25(20-4-2-1-3-18(19)20)13-15-5-7-17(8-6-15)26(29)30;23-16-7-5-15(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;18-17(19)14-7-5-12(6-8-14)11-16-10-9-13-3-1-2-4-15(13)16;1-2-4-8-7(3-1)5-6-9-8;8-5-6-1-3-7(4-2-6)9(10)11;1-6-2-4-7-5-3-6;;;;;/h1-12,14H,13H2,(H,23,24,28);1-12,14H,13,23H2,(H,24,25,28);1-10H,11H2;1-6,9H;1-4H,5H2;2-5H,1H3;5*1H4
InChIKeyOAROYYCIZQBRSP-UHFFFAOYSA-N
XLogP19.97
TPSA317.03 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.16
LogP ≤ 519.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
The IUPAC name of 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide (CID 159939491) is 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
The canonical SMILES for 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide is C.C.C.C.C.Cc1ccncc1.Nc1ccc(Cn2cc(C(=O)C(=O)Nc3ccncc3)c3ccccc32)cc1.O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12.O=[N+]([O-])c1ccc(CCl)cc1.O=[N+]([O-])c1ccc(Cn2ccc3ccccc32)cc1.c1ccc2[nH]ccc2c1.
What is the InChIKey of 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
The InChIKey is OAROYYCIZQBRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4.C22H18N4O2.C15H12N2O2.C8H7N.C7H6ClNO2.C6H7N.5CH4/c27-21(22(28)24-16-9-11-23-12-10-16)19-14-25(20-4-2-1-3-18(19)20)13-15-5-7-17(8-6-15)26(29)30;23-16-7-5-15(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;18-17(19)14-7-5-12(6-8-14)11-16-10-9-13-3-1-2-4-15(13)16;1-2-4-8-7(3-1)5-6-9-8;8-5-6-1-3-7(4-2-6)9(10)11;1-6-2-4-7-5-3-6;;;;;/h1-12,14H,13H2,(H,23,24,28);1-12,14H,13,23H2,(H,24,25,28);1-10H,11H2;1-6,9H;1-4H,5H2;2-5H,1H3;5*1H4.
What are the key properties of 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide?
2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide has a molecular weight of 1485.16 g/mol, XLogP of 19.97, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide is sourced from PubChem (CID 159939491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).