N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide

C37H44N4O3 — CID 69327864

IUPACN-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide
SMILESCC(=O)CCCCCC(NC(=O)C1CCCC(c2ccccc2)N1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C37H44N4O3/c1-26(42)14-5-2-10-21-33(41-37(44)34-23-13-22-31(39-34)27-15-6-3-7-16-27)36(43)38-25-24-30-29-19-11-12-20-32(29)40-35(30)28-17-8-4-9-18-28/h3-4,6-9,11-12,15-20,31,33-34,39-40H,2,5,10,13-14,21-25H2,1H3,(H,38,43)(H,41,44)
InChIKeyDSNLWUUREDRKFS-UHFFFAOYSA-N
MW592.78 g/mol
LogP6.40
Rot. Bonds14

About N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide

N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide (PubChem CID 69327864) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide
PubChem CID69327864
Molecular FormulaC37H44N4O3
Molecular Weight592.78 g/mol
Exact Mass592.34
IUPAC NameN-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide
SMILESCC(=O)CCCCCC(NC(=O)C1CCCC(c2ccccc2)N1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C37H44N4O3/c1-26(42)14-5-2-10-21-33(41-37(44)34-23-13-22-31(39-34)27-15-6-3-7-16-27)36(43)38-25-24-30-29-19-11-12-20-32(29)40-35(30)28-17-8-4-9-18-28/h3-4,6-9,11-12,15-20,31,33-34,39-40H,2,5,10,13-14,21-25H2,1H3,(H,38,43)(H,41,44)
InChIKeyDSNLWUUREDRKFS-UHFFFAOYSA-N
XLogP6.40
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide?
The IUPAC name of N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide (CID 69327864) is N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide.
What is the SMILES notation for N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide?
The canonical SMILES for N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide is CC(=O)CCCCCC(NC(=O)C1CCCC(c2ccccc2)N1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide?
The InChIKey is DSNLWUUREDRKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O3/c1-26(42)14-5-2-10-21-33(41-37(44)34-23-13-22-31(39-34)27-15-6-3-7-16-27)36(43)38-25-24-30-29-19-11-12-20-32(29)40-35(30)28-17-8-4-9-18-28/h3-4,6-9,11-12,15-20,31,33-34,39-40H,2,5,10,13-14,21-25H2,1H3,(H,38,43)(H,41,44).
What are the key properties of N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide?
N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide has a molecular weight of 592.78 g/mol, XLogP of 6.40, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-6-phenylpiperidine-2-carboxamide is sourced from PubChem (CID 69327864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).