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

C32H44FN5O6 — CID 166946845

IUPAC4-[(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
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(C(=O)OCCCCNC(=O)OC(C)(C)C)c3ccc(F)cc32)c1C
InChIInChI=1S/C32H44FN5O6/c1-8-37(9-2)16-15-34-28(39)27-20(3)25(36-21(27)4)19-24-23-18-22(33)12-13-26(23)38(29(24)40)31(42)43-17-11-10-14-35-30(41)44-32(5,6)7/h12-13,18-19,36H,8-11,14-17H2,1-7H3,(H,34,39)(H,35,41)/b24-19-
InChIKeyMIFWQQKDQNPPCC-CLCOLTQESA-N
MW613.73 g/mol
LogP5.17
Rot. Bonds12

About 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

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 (PubChem CID 166946845) has the molecular formula C32H44FN5O6 and a molecular weight of 613.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID166946845
Molecular FormulaC32H44FN5O6
Molecular Weight613.73 g/mol
Exact Mass613.33
IUPAC Name4-[(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
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(C(=O)OCCCCNC(=O)OC(C)(C)C)c3ccc(F)cc32)c1C
InChIInChI=1S/C32H44FN5O6/c1-8-37(9-2)16-15-34-28(39)27-20(3)25(36-21(27)4)19-24-23-18-22(33)12-13-26(23)38(29(24)40)31(42)43-17-11-10-14-35-30(41)44-32(5,6)7/h12-13,18-19,36H,8-11,14-17H2,1-7H3,(H,34,39)(H,35,41)/b24-19-
InChIKeyMIFWQQKDQNPPCC-CLCOLTQESA-N
XLogP5.17
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate
CID 67983946
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
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
(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
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
2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid
CID 156809688
6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
CID 123649891
CID 164935595
CID 164935595
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(C(=O)OCCCCNC(=O)OC(C)(C)C)c3ccc(F)cc32)c1C.
What is the InChIKey of 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?
The InChIKey is MIFWQQKDQNPPCC-CLCOLTQESA-N. The full InChI is InChI=1S/C32H44FN5O6/c1-8-37(9-2)16-15-34-28(39)27-20(3)25(36-21(27)4)19-24-23-18-22(33)12-13-26(23)38(29(24)40)31(42)43-17-11-10-14-35-30(41)44-32(5,6)7/h12-13,18-19,36H,8-11,14-17H2,1-7H3,(H,34,39)(H,35,41)/b24-19-.
What are the key properties of 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?
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 has a molecular weight of 613.73 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166946845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).