4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid

C40H54Cl2N4O5 — CID 70305240

IUPAC4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(N2C(=O)/C(=C/c3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H54Cl2N4O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-43-30-19-21-31(22-20-30)46-37(47)28(27-45(46)39(50)51-40(2,3)4)24-32-35-33(42)25-29(41)26-34(35)44-36(32)38(48)49/h19-22,24-26,43-44H,5-18,23,27H2,1-4H3,(H,48,49)/b28-24+
InChIKeyPZILAIMULQXOHL-ZZIIXHQDSA-N
MW741.80 g/mol
LogP11.65
Rot. Bonds19

About 4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid (PubChem CID 70305240) has the molecular formula C40H54Cl2N4O5 and a molecular weight of 741.80 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
PubChem CID70305240
Molecular FormulaC40H54Cl2N4O5
Molecular Weight741.80 g/mol
Exact Mass740.35
IUPAC Name4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(N2C(=O)/C(=C/c3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H54Cl2N4O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-43-30-19-21-31(22-20-30)46-37(47)28(27-45(46)39(50)51-40(2,3)4)24-32-35-33(42)25-29(41)26-34(35)44-36(32)38(48)49/h19-22,24-26,43-44H,5-18,23,27H2,1-4H3,(H,48,49)/b28-24+
InChIKeyPZILAIMULQXOHL-ZZIIXHQDSA-N
XLogP11.65
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.80
LogP ≤ 511.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid (CID 70305240) is 4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid is CCCCCCCCCCCCCCCCNc1ccc(N2C(=O)/C(=C/c3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
The InChIKey is PZILAIMULQXOHL-ZZIIXHQDSA-N. The full InChI is InChI=1S/C40H54Cl2N4O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-43-30-19-21-31(22-20-30)46-37(47)28(27-45(46)39(50)51-40(2,3)4)24-32-35-33(42)25-29(41)26-34(35)44-36(32)38(48)49/h19-22,24-26,43-44H,5-18,23,27H2,1-4H3,(H,48,49)/b28-24+.
What are the key properties of 4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 741.80 g/mol, XLogP of 11.65, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(E)-[2-[4-(hexadecylamino)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 70305240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).