N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C31H33N5O3S — CID 136644194

IUPACN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccc(O)cc5)n4)cc32)c1C
InChIInChI=1S/C31H33N5O3S/c1-5-36(6-2)14-13-32-30(39)28-18(3)26(33-19(28)4)16-24-23-15-21(9-12-25(23)34-29(24)38)27-17-40-31(35-27)20-7-10-22(37)11-8-20/h7-12,15-17,33,37H,5-6,13-14H2,1-4H3,(H,32,39)(H,34,38)/b24-16-
InChIKeyQNCZGYGKSIDZND-JLPGSUDCSA-N
MW555.70 g/mol
LogP5.69
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 136644194) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID136644194
Molecular FormulaC31H33N5O3S
Molecular Weight555.70 g/mol
Exact Mass555.23
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccc(O)cc5)n4)cc32)c1C
InChIInChI=1S/C31H33N5O3S/c1-5-36(6-2)14-13-32-30(39)28-18(3)26(33-19(28)4)16-24-23-15-21(9-12-25(23)34-29(24)38)27-17-40-31(35-27)20-7-10-22(37)11-8-20/h7-12,15-17,33,37H,5-6,13-14H2,1-4H3,(H,32,39)(H,34,38)/b24-16-
InChIKeyQNCZGYGKSIDZND-JLPGSUDCSA-N
XLogP5.69
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 136644194) is N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccc(O)cc5)n4)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is QNCZGYGKSIDZND-JLPGSUDCSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-5-36(6-2)14-13-32-30(39)28-18(3)26(33-19(28)4)16-24-23-15-21(9-12-25(23)34-29(24)38)27-17-40-31(35-27)20-7-10-22(37)11-8-20/h7-12,15-17,33,37H,5-6,13-14H2,1-4H3,(H,32,39)(H,34,38)/b24-16-.
What are the key properties of N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 5.69, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-[(Z)-[5-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 136644194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).