N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide

About N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide (PubChem CID 69174108) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
PubChem CID	69174108
Molecular Formula	C27H30N4O3
Molecular Weight	458.56 g/mol
Exact Mass	458.23
IUPAC Name	N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
SMILES	CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccccc32)c1-c1cccc(O)c1
InChI	InChI=1S/C27H30N4O3/c1-4-31(5-2)14-13-28-27(34)24-17(3)29-23(25(24)18-9-8-10-19(32)15-18)16-21-20-11-6-7-12-22(20)30-26(21)33/h6-12,15-16,29,32H,4-5,13-14H2,1-3H3,(H,28,34)(H,30,33)
InChIKey	PKXHKMPLIRIFMP-UHFFFAOYSA-N
XLogP	4.26
TPSA	97.46 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide (CID 69174108) is N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccccc32)c1-c1cccc(O)c1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?

The InChIKey is PKXHKMPLIRIFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-31(5-2)14-13-28-27(34)24-17(3)29-23(25(24)18-9-8-10-19(32)15-18)16-21-20-11-6-7-12-22(20)30-26(21)33/h6-12,15-16,29,32H,4-5,13-14H2,1-3H3,(H,28,34)(H,30,33).

What are the key properties of N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide?

N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-(3-hydroxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 69174108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).