3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid

C34H37N5O4S — CID 90455089

IUPAC3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccc(CCC(=O)O)cc5)n4)cc32)c1C
InChIInChI=1S/C34H37N5O4S/c1-5-39(6-2)16-15-35-33(43)31-20(3)28(36-21(31)4)18-26-25-17-24(12-13-27(25)37-32(26)42)29-19-44-34(38-29)23-10-7-22(8-11-23)9-14-30(40)41/h7-8,10-13,17-19,36H,5-6,9,14-16H2,1-4H3,(H,35,43)(H,37,42)(H,40,41)/b26-18-
InChIKeyZMVQXVXIULPKDQ-ITYLOYPMSA-N
MW611.77 g/mol
LogP6.00
Rot. Bonds12

About 3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid

3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid (PubChem CID 90455089) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is 3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid
PubChem CID90455089
Molecular FormulaC34H37N5O4S
Molecular Weight611.77 g/mol
Exact Mass611.26
IUPAC Name3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccc(CCC(=O)O)cc5)n4)cc32)c1C
InChIInChI=1S/C34H37N5O4S/c1-5-39(6-2)16-15-35-33(43)31-20(3)28(36-21(31)4)18-26-25-17-24(12-13-27(25)37-32(26)42)29-19-44-34(38-29)23-10-7-22(8-11-23)9-14-30(40)41/h7-8,10-13,17-19,36H,5-6,9,14-16H2,1-4H3,(H,35,43)(H,37,42)(H,40,41)/b26-18-
InChIKeyZMVQXVXIULPKDQ-ITYLOYPMSA-N
XLogP6.00
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid (CID 90455089) is 3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccc(CCC(=O)O)cc5)n4)cc32)c1C.
What is the InChIKey of 3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid?
The InChIKey is ZMVQXVXIULPKDQ-ITYLOYPMSA-N. The full InChI is InChI=1S/C34H37N5O4S/c1-5-39(6-2)16-15-35-33(43)31-20(3)28(36-21(31)4)18-26-25-17-24(12-13-27(25)37-32(26)42)29-19-44-34(38-29)23-10-7-22(8-11-23)9-14-30(40)41/h7-8,10-13,17-19,36H,5-6,9,14-16H2,1-4H3,(H,35,43)(H,37,42)(H,40,41)/b26-18-.
What are the key properties of 3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid?
3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid has a molecular weight of 611.77 g/mol, XLogP of 6.00, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 90455089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).