1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine

C72H83Cl2N10O10P — CID 160602254

IUPAC1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine
SMILESCCOc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1C[C@H](C)N(Cc2cccc(Cl)c2)C[C@H]1C.CCOc1cc2c(cc1C(=O)N1C[C@H](C)N(Cc3cccc(Cl)c3)C[C@H]1C)c(C(=O)C(=O)N1CCCC1)cn2N.NOP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36ClN5O4.C30H35ClN4O4.C12H12NO2P/c1-4-40-27-14-26-23(25(18-36(26)32)28(37)30(39)33-10-5-6-11-33)13-24(27)29(38)35-16-19(2)34(15-20(35)3)17-21-8-7-9-22(31)12-21;1-4-39-27-14-26-23(25(15-32-26)28(36)30(38)33-10-5-6-11-33)13-24(27)29(37)35-17-19(2)34(16-20(35)3)18-21-8-7-9-22(31)12-21;13-15-16(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h7-9,12-14,18-20H,4-6,10-11,15-17,32H2,1-3H3;7-9,12-15,19-20,32H,4-6,10-11,16-18H2,1-3H3;1-10H,13H2/t2*19-,20+;/m00./s1
InChIKeyREKWPKJEWXSQBR-NFMRWHFUSA-N
MW1350.40 g/mol
LogP10.51
Rot. Bonds17

About 1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine

1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine (PubChem CID 160602254) has the molecular formula C72H83Cl2N10O10P and a molecular weight of 1350.40 g/mol. Its IUPAC name is 1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine.

Molecular Properties

Compound Name1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine
PubChem CID160602254
Molecular FormulaC72H83Cl2N10O10P
Molecular Weight1350.40 g/mol
Exact Mass1348.54
IUPAC Name1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine
SMILESCCOc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1C[C@H](C)N(Cc2cccc(Cl)c2)C[C@H]1C.CCOc1cc2c(cc1C(=O)N1C[C@H](C)N(Cc3cccc(Cl)c3)C[C@H]1C)c(C(=O)C(=O)N1CCCC1)cn2N.NOP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36ClN5O4.C30H35ClN4O4.C12H12NO2P/c1-4-40-27-14-26-23(25(18-36(26)32)28(37)30(39)33-10-5-6-11-33)13-24(27)29(38)35-16-19(2)34(15-20(35)3)17-21-8-7-9-22(31)12-21;1-4-39-27-14-26-23(25(15-32-26)28(36)30(38)33-10-5-6-11-33)13-24(27)29(37)35-17-19(2)34(16-20(35)3)18-21-8-7-9-22(31)12-21;13-15-16(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h7-9,12-14,18-20H,4-6,10-11,15-17,32H2,1-3H3;7-9,12-15,19-20,32H,4-6,10-11,16-18H2,1-3H3;1-10H,13H2/t2*19-,20+;/m00./s1
InChIKeyREKWPKJEWXSQBR-NFMRWHFUSA-N
XLogP10.51
TPSA239.38 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.40
LogP ≤ 510.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine
CID 159391113
1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 162151286
2-[1-amino-5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloroindol-3-yl]-N,N-dimethyl-2-oxoacetamide;2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide;O-diphenylphosphorylhydroxylamine
CID 162036687
1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione
CID 138530088
2-[1-amino-6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]indol-3-yl]-N-methoxy-N-methyl-2-oxoacetamide;2-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-N-methoxy-N-methyl-2-oxoacetamide;O-diphenylphosphorylhydroxylamine;methane
CID 158490816
2-[5-[(2S,5R)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 59989960
1-[1-amino-6-chloro-5-[(5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 142871729
1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 58863446
2-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindol-3-yl]-N-methyl-2-oxoacetamide;2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N-methyl-2-oxoacetamide;O-[2-nitro-4-(trifluoromethyl)phenyl]hydroxylamine
CID 158413666
2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetamide
CID 21100642
2-[6-chloro-5-[4-[(3-chlorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetamide;ethane
CID 142871804
ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen
CID 143310861

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine?
The IUPAC name of 1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine (CID 160602254) is 1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine.
What is the SMILES notation for 1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine?
The canonical SMILES for 1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine is CCOc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1C[C@H](C)N(Cc2cccc(Cl)c2)C[C@H]1C.CCOc1cc2c(cc1C(=O)N1C[C@H](C)N(Cc3cccc(Cl)c3)C[C@H]1C)c(C(=O)C(=O)N1CCCC1)cn2N.NOP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine?
The InChIKey is REKWPKJEWXSQBR-NFMRWHFUSA-N. The full InChI is InChI=1S/C30H36ClN5O4.C30H35ClN4O4.C12H12NO2P/c1-4-40-27-14-26-23(25(18-36(26)32)28(37)30(39)33-10-5-6-11-33)13-24(27)29(38)35-16-19(2)34(15-20(35)3)17-21-8-7-9-22(31)12-21;1-4-39-27-14-26-23(25(15-32-26)28(36)30(38)33-10-5-6-11-33)13-24(27)29(37)35-17-19(2)34(16-20(35)3)18-21-8-7-9-22(31)12-21;13-15-16(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h7-9,12-14,18-20H,4-6,10-11,15-17,32H2,1-3H3;7-9,12-15,19-20,32H,4-6,10-11,16-18H2,1-3H3;1-10H,13H2/t2*19-,20+;/m00./s1.
What are the key properties of 1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine?
1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine has a molecular weight of 1350.40 g/mol, XLogP of 10.51, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine is sourced from PubChem (CID 160602254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).