2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide

C31H39ClN4O6 — CID 67563688

IUPAC2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide
SMILESCCCCCCC(NC(C)=O)(C(=O)O)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12.NC(=O)N1CCCC1
InChIInChI=1S/C26H29ClN2O5.C5H10N2O/c1-4-5-6-7-14-26(25(33)34,28-17(3)30)23-16(2)29(22-13-12-20(31)15-21(22)23)24(32)18-8-10-19(27)11-9-18;6-5(8)7-3-1-2-4-7/h8-13,15,31H,4-7,14H2,1-3H3,(H,28,30)(H,33,34);1-4H2,(H2,6,8)
InChIKeyVSIGMNDYIYSZEL-UHFFFAOYSA-N
MW599.13 g/mol
LogP5.54
Rot. Bonds9

About 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide

2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide (PubChem CID 67563688) has the molecular formula C31H39ClN4O6 and a molecular weight of 599.13 g/mol. Its IUPAC name is 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide
PubChem CID67563688
Molecular FormulaC31H39ClN4O6
Molecular Weight599.13 g/mol
Exact Mass598.26
IUPAC Name2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide
SMILESCCCCCCC(NC(C)=O)(C(=O)O)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12.NC(=O)N1CCCC1
InChIInChI=1S/C26H29ClN2O5.C5H10N2O/c1-4-5-6-7-14-26(25(33)34,28-17(3)30)23-16(2)29(22-13-12-20(31)15-21(22)23)24(32)18-8-10-19(27)11-9-18;6-5(8)7-3-1-2-4-7/h8-13,15,31H,4-7,14H2,1-3H3,(H,28,30)(H,33,34);1-4H2,(H2,6,8)
InChIKeyVSIGMNDYIYSZEL-UHFFFAOYSA-N
XLogP5.54
TPSA154.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.13
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide?
The IUPAC name of 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide (CID 67563688) is 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide?
The canonical SMILES for 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide is CCCCCCC(NC(C)=O)(C(=O)O)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(O)cc12.NC(=O)N1CCCC1.
What is the InChIKey of 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide?
The InChIKey is VSIGMNDYIYSZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5.C5H10N2O/c1-4-5-6-7-14-26(25(33)34,28-17(3)30)23-16(2)29(22-13-12-20(31)15-21(22)23)24(32)18-8-10-19(27)11-9-18;6-5(8)7-3-1-2-4-7/h8-13,15,31H,4-7,14H2,1-3H3,(H,28,30)(H,33,34);1-4H2,(H2,6,8).
What are the key properties of 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide?
2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide has a molecular weight of 599.13 g/mol, XLogP of 5.54, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]octanoic acid;pyrrolidine-1-carboxamide is sourced from PubChem (CID 67563688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).