N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

C31H33N5O3 — CID 90452937

IUPACN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ncc(-c5ccccc5)o4)cc32)c1C
InChIInChI=1S/C31H33N5O3/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(34-20(28)4)17-24-23-16-22(12-13-25(23)35-29(24)37)31-33-18-27(39-31)21-10-8-7-9-11-21/h7-13,16-18,34H,5-6,14-15H2,1-4H3,(H,32,38)(H,35,37)/b24-17-
InChIKeyQOEJAZLXBYUXMF-ULJHMMPZSA-N
MW523.64 g/mol
LogP5.52
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 90452937) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID90452937
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ncc(-c5ccccc5)o4)cc32)c1C
InChIInChI=1S/C31H33N5O3/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(34-20(28)4)17-24-23-16-22(12-13-25(23)35-29(24)37)31-33-18-27(39-31)21-10-8-7-9-11-21/h7-13,16-18,34H,5-6,14-15H2,1-4H3,(H,32,38)(H,35,37)/b24-17-
InChIKeyQOEJAZLXBYUXMF-ULJHMMPZSA-N
XLogP5.52
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 90452937) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ncc(-c5ccccc5)o4)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is QOEJAZLXBYUXMF-ULJHMMPZSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(34-20(28)4)17-24-23-16-22(12-13-25(23)35-29(24)37)31-33-18-27(39-31)21-10-8-7-9-11-21/h7-13,16-18,34H,5-6,14-15H2,1-4H3,(H,32,38)(H,35,37)/b24-17-.
What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90452937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).