2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide

C27H29N5O4 — CID 3759704

IUPAC2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)c1cccn1-c1cccc(-n2cccc2C(=O)C(=O)N(CC)CC)c1C#N
InChIInChI=1S/C27H29N5O4/c1-5-29(6-2)26(35)24(33)22-14-10-16-31(22)20-12-9-13-21(19(20)18-28)32-17-11-15-23(32)25(34)27(36)30(7-3)8-4/h9-17H,5-8H2,1-4H3
InChIKeyHPSZEYITCFIQKH-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.24
Rot. Bonds10

About 2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide

2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide (PubChem CID 3759704) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide
PubChem CID3759704
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)c1cccn1-c1cccc(-n2cccc2C(=O)C(=O)N(CC)CC)c1C#N
InChIInChI=1S/C27H29N5O4/c1-5-29(6-2)26(35)24(33)22-14-10-16-31(22)20-12-9-13-21(19(20)18-28)32-17-11-15-23(32)25(34)27(36)30(7-3)8-4/h9-17H,5-8H2,1-4H3
InChIKeyHPSZEYITCFIQKH-UHFFFAOYSA-N
XLogP3.24
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide?
The IUPAC name of 2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide (CID 3759704) is 2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide.
What is the SMILES notation for 2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide?
The canonical SMILES for 2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide is CCN(CC)C(=O)C(=O)c1cccn1-c1cccc(-n2cccc2C(=O)C(=O)N(CC)CC)c1C#N.
What is the InChIKey of 2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide?
The InChIKey is HPSZEYITCFIQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-5-29(6-2)26(35)24(33)22-14-10-16-31(22)20-12-9-13-21(19(20)18-28)32-17-11-15-23(32)25(34)27(36)30(7-3)8-4/h9-17H,5-8H2,1-4H3.
What are the key properties of 2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide?
2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide has a molecular weight of 487.56 g/mol, XLogP of 3.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-cyano-3-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]phenyl]pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide is sourced from PubChem (CID 3759704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).