acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane

C61H72Cl3F2N7O10 — CID 161397774

IUPACacetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane
SMILESC.C.C.CC(=O)Cl.CC(=O)c1nn(C(=O)O)c2ccccc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccccc12.CC(C)CCC(=O)NCc1cccc(Cl)c1F.O=C(O)C1=CCc2ccccc21
InChIInChI=1S/C23H24ClFN4O3.C13H17ClFNO.C10H8N2O3.C10H8O2.C2H3ClO.3CH4/c1-14(2)28(12-20(31)26-11-16-7-6-9-18(24)22(16)25)21(32)13-29-19-10-5-4-8-17(19)23(27-29)15(3)30;1-9(2)6-7-12(17)16-8-10-4-3-5-11(14)13(10)15;1-6(13)9-7-4-2-3-5-8(7)12(11-9)10(14)15;11-10(12)9-6-5-7-3-1-2-4-8(7)9;1-2(3)4;;;/h4-10,14H,11-13H2,1-3H3,(H,26,31);3-5,9H,6-8H2,1-2H3,(H,16,17);2-5H,1H3,(H,14,15);1-4,6H,5H2,(H,11,12);1H3;3*1H4
InChIKeyVTVGZFNVTMBSKG-UHFFFAOYSA-N
MW1207.64 g/mol
LogP13.27
Rot. Bonds15

About acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane

acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane (PubChem CID 161397774) has the molecular formula C61H72Cl3F2N7O10 and a molecular weight of 1207.64 g/mol. Its IUPAC name is acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane.

Molecular Properties

Compound Nameacetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane
PubChem CID161397774
Molecular FormulaC61H72Cl3F2N7O10
Molecular Weight1207.64 g/mol
Exact Mass1205.44
IUPAC Nameacetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane
SMILESC.C.C.CC(=O)Cl.CC(=O)c1nn(C(=O)O)c2ccccc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccccc12.CC(C)CCC(=O)NCc1cccc(Cl)c1F.O=C(O)C1=CCc2ccccc21
InChIInChI=1S/C23H24ClFN4O3.C13H17ClFNO.C10H8N2O3.C10H8O2.C2H3ClO.3CH4/c1-14(2)28(12-20(31)26-11-16-7-6-9-18(24)22(16)25)21(32)13-29-19-10-5-4-8-17(19)23(27-29)15(3)30;1-9(2)6-7-12(17)16-8-10-4-3-5-11(14)13(10)15;1-6(13)9-7-4-2-3-5-8(7)12(11-9)10(14)15;11-10(12)9-6-5-7-3-1-2-4-8(7)9;1-2(3)4;;;/h4-10,14H,11-13H2,1-3H3,(H,26,31);3-5,9H,6-8H2,1-2H3,(H,16,17);2-5H,1H3,(H,14,15);1-4,6H,5H2,(H,11,12);1H3;3*1H4
InChIKeyVTVGZFNVTMBSKG-UHFFFAOYSA-N
XLogP13.27
TPSA239.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.64
LogP ≤ 513.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane?
The IUPAC name of acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane (CID 161397774) is acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane.
What is the SMILES notation for acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane?
The canonical SMILES for acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane is C.C.C.CC(=O)Cl.CC(=O)c1nn(C(=O)O)c2ccccc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccccc12.CC(C)CCC(=O)NCc1cccc(Cl)c1F.O=C(O)C1=CCc2ccccc21.
What is the InChIKey of acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane?
The InChIKey is VTVGZFNVTMBSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3.C13H17ClFNO.C10H8N2O3.C10H8O2.C2H3ClO.3CH4/c1-14(2)28(12-20(31)26-11-16-7-6-9-18(24)22(16)25)21(32)13-29-19-10-5-4-8-17(19)23(27-29)15(3)30;1-9(2)6-7-12(17)16-8-10-4-3-5-11(14)13(10)15;1-6(13)9-7-4-2-3-5-8(7)12(11-9)10(14)15;11-10(12)9-6-5-7-3-1-2-4-8(7)9;1-2(3)4;;;/h4-10,14H,11-13H2,1-3H3,(H,26,31);3-5,9H,6-8H2,1-2H3,(H,16,17);2-5H,1H3,(H,14,15);1-4,6H,5H2,(H,11,12);1H3;3*1H4.
What are the key properties of acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane?
acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane has a molecular weight of 1207.64 g/mol, XLogP of 13.27, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;3-acetylindazole-1-carboxylic acid;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;3H-indene-1-carboxylic acid;methane is sourced from PubChem (CID 161397774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).