1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane

C56H62ClN11O8P+ — CID 159995417

IUPAC1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane
SMILESC.C.CC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.CP.C[C@@H]1CN(C(=O)C2=CC=[C+]C=C2)CCN1C(=O)C(=O)c1c[nH]c2c(N)cccc12.O=C(Cl)n1nnc2ccccc21
InChIInChI=1S/C24H24N4O4.C22H20N4O3.C7H4ClN3O.CH5P.2CH4/c1-15-14-27(23(31)17-7-4-3-5-8-17)11-12-28(15)24(32)22(30)19-13-25-21-18(19)9-6-10-20(21)26-16(2)29;1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)17-12-24-19-16(17)8-5-9-18(19)23;8-7(12)11-6-4-2-1-3-5(6)9-10-11;1-2;;/h3-10,13,15,25H,11-12,14H2,1-2H3,(H,26,29);3-9,12,14H,10-11,13H2,1H3,(H2-,23,24,27,29);1-4H;2H2,1H3;2*1H4/p+1/t15-;14-;;;;/m11..../s1
InChIKeyOHMFWHVEUNBKEZ-BIUSCUNSSA-O
MW1083.61 g/mol
LogP7.93
Rot. Bonds7

About 1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane

1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane (PubChem CID 159995417) has the molecular formula C56H62ClN11O8P+ and a molecular weight of 1083.61 g/mol. Its IUPAC name is 1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane.

Molecular Properties

Compound Name1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane
PubChem CID159995417
Molecular FormulaC56H62ClN11O8P+
Molecular Weight1083.61 g/mol
Exact Mass1082.42
IUPAC Name1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane
SMILESC.C.CC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.CP.C[C@@H]1CN(C(=O)C2=CC=[C+]C=C2)CCN1C(=O)C(=O)c1c[nH]c2c(N)cccc12.O=C(Cl)n1nnc2ccccc21
InChIInChI=1S/C24H24N4O4.C22H20N4O3.C7H4ClN3O.CH5P.2CH4/c1-15-14-27(23(31)17-7-4-3-5-8-17)11-12-28(15)24(32)22(30)19-13-25-21-18(19)9-6-10-20(21)26-16(2)29;1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)17-12-24-19-16(17)8-5-9-18(19)23;8-7(12)11-6-4-2-1-3-5(6)9-10-11;1-2;;/h3-10,13,15,25H,11-12,14H2,1-2H3,(H,26,29);3-9,12,14H,10-11,13H2,1H3,(H2-,23,24,27,29);1-4H;2H2,1H3;2*1H4/p+1/t15-;14-;;;;/m11..../s1
InChIKeyOHMFWHVEUNBKEZ-BIUSCUNSSA-O
XLogP7.93
TPSA249.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.61
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane?
The IUPAC name of 1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane (CID 159995417) is 1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane.
What is the SMILES notation for 1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane?
The canonical SMILES for 1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane is C.C.CC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.CP.C[C@@H]1CN(C(=O)C2=CC=[C+]C=C2)CCN1C(=O)C(=O)c1c[nH]c2c(N)cccc12.O=C(Cl)n1nnc2ccccc21.
What is the InChIKey of 1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane?
The InChIKey is OHMFWHVEUNBKEZ-BIUSCUNSSA-O. The full InChI is InChI=1S/C24H24N4O4.C22H20N4O3.C7H4ClN3O.CH5P.2CH4/c1-15-14-27(23(31)17-7-4-3-5-8-17)11-12-28(15)24(32)22(30)19-13-25-21-18(19)9-6-10-20(21)26-16(2)29;1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)17-12-24-19-16(17)8-5-9-18(19)23;8-7(12)11-6-4-2-1-3-5(6)9-10-11;1-2;;/h3-10,13,15,25H,11-12,14H2,1-2H3,(H,26,29);3-9,12,14H,10-11,13H2,1H3,(H2-,23,24,27,29);1-4H;2H2,1H3;2*1H4/p+1/t15-;14-;;;;/m11..../s1.
What are the key properties of 1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane?
1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane has a molecular weight of 1083.61 g/mol, XLogP of 7.93, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-1H-indol-3-yl)-2-[(2R)-4-(cyclohexatrienecarbonyl)-2-methylpiperazin-1-yl]ethane-1,2-dione;benzotriazole-1-carbonyl chloride;N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]acetamide;methane;methylphosphane is sourced from PubChem (CID 159995417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).