(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide

About (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide

(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide (PubChem CID 156809733) has the molecular formula C31H36FN5O4 and a molecular weight of 561.66 g/mol. Its IUPAC name is (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide.

Molecular Properties

Compound Name	(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide
PubChem CID	156809733
Molecular Formula	C31H36FN5O4
Molecular Weight	561.66 g/mol
Exact Mass	561.28
IUPAC Name	(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide
SMILES	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(C(=O)NCc3ccc(OC)cc3)c3ccc(F)cc32)c1C
InChI	InChI=1S/C31H36FN5O4/c1-6-36(7-2)15-14-33-29(38)28-19(3)26(35-20(28)4)17-25-24-16-22(32)10-13-27(24)37(30(25)39)31(40)34-18-21-8-11-23(41-5)12-9-21/h8-13,16-17,35H,6-7,14-15,18H2,1-5H3,(H,33,38)(H,34,40)/b25-17-
InChIKey	DPNPNNCPRSXUMJ-UQQQWYQISA-N
XLogP	4.65
TPSA	106.77 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide?

The IUPAC name of (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide (CID 156809733) is (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide.

What is the SMILES notation for (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide?

The canonical SMILES for (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(C(=O)NCc3ccc(OC)cc3)c3ccc(F)cc32)c1C.

What is the InChIKey of (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide?

The InChIKey is DPNPNNCPRSXUMJ-UQQQWYQISA-N. The full InChI is InChI=1S/C31H36FN5O4/c1-6-36(7-2)15-14-33-29(38)28-19(3)26(35-20(28)4)17-25-24-16-22(32)10-13-27(24)37(30(25)39)31(40)34-18-21-8-11-23(41-5)12-9-21/h8-13,16-17,35H,6-7,14-15,18H2,1-5H3,(H,33,38)(H,34,40)/b25-17-.

What are the key properties of (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide?

(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide is sourced from PubChem (CID 156809733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).