[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate

C99H87Cl4N9O16 — CID 158669849

IUPAC[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate
SMILESC=C(COC(=O)c1nn(-c2ccc(N(Cc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)cc2)c2ccccc12)C(=O)OC.COC(=O)C(O)(CO)COC(=O)c1nn(-c2ccc(N(Cc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)cc2)c2ccccc12.COC(=O)C(O)(CO)COC(=O)c1nn(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C33H29Cl2N3O6.C33H27Cl2N3O4.C33H31N3O6/c1-43-32(41)33(42,20-39)21-44-31(40)30-28-4-2-3-5-29(28)38(36-30)27-16-14-26(15-17-27)37(18-22-6-10-24(34)11-7-22)19-23-8-12-25(35)13-9-23;1-22(32(39)41-2)21-42-33(40)31-29-5-3-4-6-30(29)38(36-31)28-17-15-27(16-18-28)37(19-23-7-11-25(34)12-8-23)20-24-9-13-26(35)14-10-24;1-41-32(39)33(40,22-37)23-42-31(38)30-28-14-8-9-15-29(28)36(34-30)27-18-16-26(17-19-27)35(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25/h2-17,39,42H,18-21H2,1H3;3-18H,1,19-21H2,2H3;2-19,37,40H,20-23H2,1H3
InChIKeyIDUVIJSECVAJSZ-UHFFFAOYSA-N
MW1800.64 g/mol
LogP17.30
Rot. Bonds32

About [2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate

[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate (PubChem CID 158669849) has the molecular formula C99H87Cl4N9O16 and a molecular weight of 1800.64 g/mol. Its IUPAC name is [2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate
PubChem CID158669849
Molecular FormulaC99H87Cl4N9O16
Molecular Weight1800.64 g/mol
Exact Mass1797.50
IUPAC Name[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate
SMILESC=C(COC(=O)c1nn(-c2ccc(N(Cc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)cc2)c2ccccc12)C(=O)OC.COC(=O)C(O)(CO)COC(=O)c1nn(-c2ccc(N(Cc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)cc2)c2ccccc12.COC(=O)C(O)(CO)COC(=O)c1nn(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C33H29Cl2N3O6.C33H27Cl2N3O4.C33H31N3O6/c1-43-32(41)33(42,20-39)21-44-31(40)30-28-4-2-3-5-29(28)38(36-30)27-16-14-26(15-17-27)37(18-22-6-10-24(34)11-7-22)19-23-8-12-25(35)13-9-23;1-22(32(39)41-2)21-42-33(40)31-29-5-3-4-6-30(29)38(36-31)28-17-15-27(16-18-28)37(19-23-7-11-25(34)12-8-23)20-24-9-13-26(35)14-10-24;1-41-32(39)33(40,22-37)23-42-31(38)30-28-14-8-9-15-29(28)36(34-30)27-18-16-26(17-19-27)35(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25/h2-17,39,42H,18-21H2,1H3;3-18H,1,19-21H2,2H3;2-19,37,40H,20-23H2,1H3
InChIKeyIDUVIJSECVAJSZ-UHFFFAOYSA-N
XLogP17.30
TPSA301.90 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001800.64
LogP ≤ 517.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate?
The IUPAC name of [2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate (CID 158669849) is [2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate.
What is the SMILES notation for [2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate?
The canonical SMILES for [2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate is C=C(COC(=O)c1nn(-c2ccc(N(Cc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)cc2)c2ccccc12)C(=O)OC.COC(=O)C(O)(CO)COC(=O)c1nn(-c2ccc(N(Cc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)cc2)c2ccccc12.COC(=O)C(O)(CO)COC(=O)c1nn(-c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)c2ccccc12.
What is the InChIKey of [2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate?
The InChIKey is IDUVIJSECVAJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N3O6.C33H27Cl2N3O4.C33H31N3O6/c1-43-32(41)33(42,20-39)21-44-31(40)30-28-4-2-3-5-29(28)38(36-30)27-16-14-26(15-17-27)37(18-22-6-10-24(34)11-7-22)19-23-8-12-25(35)13-9-23;1-22(32(39)41-2)21-42-33(40)31-29-5-3-4-6-30(29)38(36-31)28-17-15-27(16-18-28)37(19-23-7-11-25(34)12-8-23)20-24-9-13-26(35)14-10-24;1-41-32(39)33(40,22-37)23-42-31(38)30-28-14-8-9-15-29(28)36(34-30)27-18-16-26(17-19-27)35(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25/h2-17,39,42H,18-21H2,1H3;3-18H,1,19-21H2,2H3;2-19,37,40H,20-23H2,1H3.
What are the key properties of [2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate?
[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate has a molecular weight of 1800.64 g/mol, XLogP of 17.30, 32 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate;[2-hydroxy-2-(hydroxymethyl)-3-methoxy-3-oxopropyl] 1-[4-(dibenzylamino)phenyl]indazole-3-carboxylate;2-methoxycarbonylprop-2-enyl 1-[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]indazole-3-carboxylate is sourced from PubChem (CID 158669849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).