3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate

C26H34FN5O4 — CID 67983946

IUPAC3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)N(C(=O)OCCCN)c3ccc(F)cc32)c1C
InChIInChI=1S/C26H34FN5O4/c1-5-31(6-2)12-11-29-24(33)23-16(3)21(30-17(23)4)15-20-19-14-18(27)8-9-22(19)32(25(20)34)26(35)36-13-7-10-28/h8-9,14-15,30H,5-7,10-13,28H2,1-4H3,(H,29,33)
InChIKeyKOLAOUQSXCUGFJ-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.21
Rot. Bonds10

About 3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate

3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate (PubChem CID 67983946) has the molecular formula C26H34FN5O4 and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Name3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate
PubChem CID67983946
Molecular FormulaC26H34FN5O4
Molecular Weight499.59 g/mol
Exact Mass499.26
IUPAC Name3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)N(C(=O)OCCCN)c3ccc(F)cc32)c1C
InChIInChI=1S/C26H34FN5O4/c1-5-31(6-2)12-11-29-24(33)23-16(3)21(30-17(23)4)15-20-19-14-18(27)8-9-22(19)32(25(20)34)26(35)36-13-7-10-28/h8-9,14-15,30H,5-7,10-13,28H2,1-4H3,(H,29,33)
InChIKeyKOLAOUQSXCUGFJ-UHFFFAOYSA-N
XLogP3.21
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-1-(5-oxopentanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 168722040
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
(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
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
butyl (3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindole-1-carboxylate
CID 175542468
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
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
5-[[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 77141421
(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

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate?
The IUPAC name of 3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate (CID 67983946) is 3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate.
What is the SMILES notation for 3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate?
The canonical SMILES for 3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)N(C(=O)OCCCN)c3ccc(F)cc32)c1C.
What is the InChIKey of 3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate?
The InChIKey is KOLAOUQSXCUGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O4/c1-5-31(6-2)12-11-29-24(33)23-16(3)21(30-17(23)4)15-20-19-14-18(27)8-9-22(19)32(25(20)34)26(35)36-13-7-10-28/h8-9,14-15,30H,5-7,10-13,28H2,1-4H3,(H,29,33).
What are the key properties of 3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate?
3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate is sourced from PubChem (CID 67983946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).