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

C26H31FN4O4 — CID 168722197

IUPACN-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(C(=O)CCC=O)c3ccc(F)cc32)c1C
InChIInChI=1S/C26H31FN4O4/c1-5-30(6-2)12-11-28-25(34)24-16(3)21(29-17(24)4)15-20-19-14-18(27)9-10-22(19)31(26(20)35)23(33)8-7-13-32/h9-10,13-15,29H,5-8,11-12H2,1-4H3,(H,28,34)/b20-15-
InChIKeyLMXSNLRTCIIFLY-HKWRFOASSA-N
MW482.56 g/mol
LogP3.24
Rot. Bonds10

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

N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 168722197) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID168722197
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(C(=O)CCC=O)c3ccc(F)cc32)c1C
InChIInChI=1S/C26H31FN4O4/c1-5-30(6-2)12-11-28-25(34)24-16(3)21(29-17(24)4)15-20-19-14-18(27)9-10-22(19)31(26(20)35)23(33)8-7-13-32/h9-10,13-15,29H,5-8,11-12H2,1-4H3,(H,28,34)/b20-15-
InChIKeyLMXSNLRTCIIFLY-HKWRFOASSA-N
XLogP3.24
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(5-oxopentanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 168722040
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-[(4-methoxyphenyl)methylamino]-5-oxopentanoyl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 156809704
3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate
CID 67983946
(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
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate
CID 166946845
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-1-[5-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]-2-oxoindol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 155214995
9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate
CID 123308366
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139
(E)-but-2-enedioate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 131734273
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(2R)-2-hydroxybutanoic acid
CID 160538632
5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 77141421

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 168722197) is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(C(=O)CCC=O)c3ccc(F)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is LMXSNLRTCIIFLY-HKWRFOASSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-5-30(6-2)12-11-28-25(34)24-16(3)21(29-17(24)4)15-20-19-14-18(27)9-10-22(19)31(26(20)35)23(33)8-7-13-32/h9-10,13-15,29H,5-8,11-12H2,1-4H3,(H,28,34)/b20-15-.
What are the key properties of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 168722197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).