N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide

C28H32N4O2 — CID 67281127

IUPACN-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1[nH]c(C=C2C(=O)Nc3cc(-c4ccccc4)ccc32)cc1C
InChIInChI=1S/C28H32N4O2/c1-4-32(5-2)15-9-14-29-28(34)26-19(3)16-22(30-26)18-24-23-13-12-21(17-25(23)31-27(24)33)20-10-7-6-8-11-20/h6-8,10-13,16-18,30H,4-5,9,14-15H2,1-3H3,(H,29,34)(H,31,33)
InChIKeyQEFMZSCHCTZVAA-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.94
Rot. Bonds9

About N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide

N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 67281127) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide
PubChem CID67281127
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1[nH]c(C=C2C(=O)Nc3cc(-c4ccccc4)ccc32)cc1C
InChIInChI=1S/C28H32N4O2/c1-4-32(5-2)15-9-14-29-28(34)26-19(3)16-22(30-26)18-24-23-13-12-21(17-25(23)31-27(24)33)20-10-7-6-8-11-20/h6-8,10-13,16-18,30H,4-5,9,14-15H2,1-3H3,(H,29,34)(H,31,33)
InChIKeyQEFMZSCHCTZVAA-UHFFFAOYSA-N
XLogP4.94
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide (CID 67281127) is N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide is CCN(CC)CCCNC(=O)c1[nH]c(C=C2C(=O)Nc3cc(-c4ccccc4)ccc32)cc1C.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is QEFMZSCHCTZVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-4-32(5-2)15-9-14-29-28(34)26-19(3)16-22(30-26)18-24-23-13-12-21(17-25(23)31-27(24)33)20-10-7-6-8-11-20/h6-8,10-13,16-18,30H,4-5,9,14-15H2,1-3H3,(H,29,34)(H,31,33).
What are the key properties of N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide?
N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-methyl-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 67281127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).