(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one

C33H36N4O3 — CID 157284941

IUPAC(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one
SMILESCCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4oc(-c5ccccc5)nc4C)ccc32)c1C
InChIInChI=1S/C33H36N4O3/c1-6-37(7-2)17-11-14-29(38)30-20(3)27(34-21(30)4)19-26-25-16-15-24(18-28(25)36-32(26)39)31-22(5)35-33(40-31)23-12-9-8-10-13-23/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39)/b26-19-
InChIKeyTZMSOLAXDUJOGZ-XHPQRKPJSA-N
MW536.68 g/mol
LogP7.06
Rot. Bonds10

About (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one

(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one (PubChem CID 157284941) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one
PubChem CID157284941
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Name(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one
SMILESCCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4oc(-c5ccccc5)nc4C)ccc32)c1C
InChIInChI=1S/C33H36N4O3/c1-6-37(7-2)17-11-14-29(38)30-20(3)27(34-21(30)4)19-26-25-16-15-24(18-28(25)36-32(26)39)31-22(5)35-33(40-31)23-12-9-8-10-13-23/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39)/b26-19-
InChIKeyTZMSOLAXDUJOGZ-XHPQRKPJSA-N
XLogP7.06
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one with MolForge

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Related Compounds

N-Benzyl-4-{4-[(2,3-dihydro-1H-indol-1-YL)methyl]-5-methyl-1,3-oxazol-2-YL}-N-methylbenzamide
CID 16029477
2-n-Pentyl-5-(3-indolyl)oxazole
CID 5250460
4-[4-(2,3-dihydroindol-1-ylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide
CID 16027786
N-[3-(diethylamino)propyl]-4-[4-(2,3-dihydro-1H-indol-1-ylmethyl)-5-methyl-1,3-oxazol-2-yl]benzamide
CID 16029481
N-[2-(Diethylamino)ethyl]-4-{4-[(2,3-dihydro-1H-indol-1-YL)methyl]-5-methyl-1,3-oxazol-2-YL}benzamide
CID 16029485
N-butyl-4-[4-(2,3-dihydro-1H-indol-1-ylmethyl)-5-methyl-1,3-oxazol-2-yl]benzamide
CID 16029509
2-Benzyl-5-(1H-indol-3-yl)oxazole
CID 53381001
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3-oxazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 90452937
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one
CID 90452985
N-Benzyl-4-{4-[(2,3-dihydro-1H-indol-1-YL)methyl]-5-methyl-1,3-oxazol-2-YL}benzamide
CID 16027816
4-{4-[(2,3-Dihydro-1H-indol-1-YL)methyl]-5-methyl-1,3-oxazol-2-YL}-N-(3-methylbutyl)benzamide
CID 16029487
4-{4-[(2,3-Dihydro-1H-indol-1-YL)methyl]-5-methyl-1,3-oxazol-2-YL}-N-(2-methoxyethyl)benzamide
CID 16029489

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one (CID 157284941) is (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one is CCN(CC)CCCC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4oc(-c5ccccc5)nc4C)ccc32)c1C.
What is the InChIKey of (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one?
The InChIKey is TZMSOLAXDUJOGZ-XHPQRKPJSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-6-37(7-2)17-11-14-29(38)30-20(3)27(34-21(30)4)19-26-25-16-15-24(18-28(25)36-32(26)39)31-22(5)35-33(40-31)23-12-9-8-10-13-23/h8-10,12-13,15-16,18-19,34H,6-7,11,14,17H2,1-5H3,(H,36,39)/b26-19-.
What are the key properties of (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one?
(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one has a molecular weight of 536.68 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one is sourced from PubChem (CID 157284941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).