CID 164935595

C23H28BFN5O3Y- — CID 164935595

IUPAC—
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)[N-]c3ccc(F)cc32)c1C.[H]/N=C(\[B])O.[Y]
InChIInChI=1S/C22H27FN4O2.CH2BNO.Y/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;2-1(3)4;/h7-8,11-12H,5-6,9-10H2,1-4H3,(H3,24,25,26,28,29);(H2,3,4);/p-1
InChIKeyMZXOQQDSWNLCKG-UHFFFAOYSA-M
MW541.23 g/mol
LogP3.57
Rot. Bonds7

About CID 164935595

CID 164935595 (PubChem CID 164935595) has the molecular formula C23H28BFN5O3Y- and a molecular weight of 541.23 g/mol.

Molecular Properties

Compound NameCID 164935595
PubChem CID164935595
Molecular FormulaC23H28BFN5O3Y-
Molecular Weight541.23 g/mol
Exact Mass541.13
IUPAC Name—
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)[N-]c3ccc(F)cc32)c1C.[H]/N=C(\[B])O.[Y]
InChIInChI=1S/C22H27FN4O2.CH2BNO.Y/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;2-1(3)4;/h7-8,11-12H,5-6,9-10H2,1-4H3,(H3,24,25,26,28,29);(H2,3,4);/p-1
InChIKeyMZXOQQDSWNLCKG-UHFFFAOYSA-M
XLogP3.57
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.23
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
(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
2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid
CID 156809688
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid
CID 67511624
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
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 87930192
N-[2-[ethyl(methyl)amino]ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91295175
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
3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate
CID 67983946
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

Frequently Asked Questions

What is the IUPAC name of CID 164935595?
The IUPAC name of CID 164935595 (CID 164935595) is not available.
What is the SMILES notation for CID 164935595?
The canonical SMILES for CID 164935595 is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)[N-]c3ccc(F)cc32)c1C.[H]/N=C(\[B])O.[Y].
What is the InChIKey of CID 164935595?
The InChIKey is MZXOQQDSWNLCKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27FN4O2.CH2BNO.Y/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;2-1(3)4;/h7-8,11-12H,5-6,9-10H2,1-4H3,(H3,24,25,26,28,29);(H2,3,4);/p-1.
What are the key properties of CID 164935595?
CID 164935595 has a molecular weight of 541.23 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164935595 is sourced from PubChem (CID 164935595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).