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

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

N-[2-(diethylamino)ethyl]-5-[(Z)-(5-isoquinolin-1-yl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 118696323) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-(5-isoquinolin-1-yl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	N-[2-(diethylamino)ethyl]-5-[(Z)-(5-isoquinolin-1-yl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID	118696323
Molecular Formula	C31H33N5O2
Molecular Weight	507.64 g/mol
Exact Mass	507.26
IUPAC Name	N-[2-(diethylamino)ethyl]-5-[(Z)-(5-isoquinolin-1-yl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILES	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4nccc5ccccc45)cc32)c1C
InChI	InChI=1S/C31H33N5O2/c1-5-36(6-2)16-15-33-31(38)28-19(3)27(34-20(28)4)18-25-24-17-22(11-12-26(24)35-30(25)37)29-23-10-8-7-9-21(23)13-14-32-29/h7-14,17-18,34H,5-6,15-16H2,1-4H3,(H,33,38)(H,35,37)/b25-18-
InChIKey	LECHQKFHCUGIBP-BWAHOGKJSA-N
XLogP	5.41
TPSA	90.12 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
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]-5-[(Z)-(5-isoquinolin-1-yl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-(5-isoquinolin-1-yl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 118696323) is N-[2-(diethylamino)ethyl]-5-[(Z)-(5-isoquinolin-1-yl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(Z)-(5-isoquinolin-1-yl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4nccc5ccccc45)cc32)c1C.

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

The InChIKey is LECHQKFHCUGIBP-BWAHOGKJSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-5-36(6-2)16-15-33-31(38)28-19(3)27(34-20(28)4)18-25-24-17-22(11-12-26(24)35-30(25)37)29-23-10-8-7-9-21(23)13-14-32-29/h7-14,17-18,34H,5-6,15-16H2,1-4H3,(H,33,38)(H,35,37)/b25-18-.

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

N-[2-(diethylamino)ethyl]-5-[(Z)-(5-isoquinolin-1-yl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-5-[(Z)-(5-isoquinolin-1-yl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118696323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).