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

C30H32N6O2S — CID 90453000

IUPACN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)C4=CSC(=N4)C5=CC=CC=N5)NC2=O)C
InChIInChI=1S/C30H32N6O2S/c1-5-36(6-2)14-13-32-29(38)27-18(3)25(33-19(27)4)16-22-21-15-20(10-11-23(21)34-28(22)37)26-17-39-30(35-26)24-9-7-8-12-31-24/h7-12,15-17,33H,5-6,13-14H2,1-4H3,(H,32,38)(H,34,37)/b22-16-
InChIKeyCCNSITTUYJKYMB-JWGURIENSA-N
MW540.70 g/mol
LogP3.90
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 90453000) has the molecular formula C30H32N6O2S and a molecular weight of 540.70 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID90453000
Molecular FormulaC30H32N6O2S
Molecular Weight540.70 g/mol
Exact Mass540.23
IUPAC NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)C4=CSC(=N4)C5=CC=CC=N5)NC2=O)C
InChIInChI=1S/C30H32N6O2S/c1-5-36(6-2)14-13-32-29(38)27-18(3)25(33-19(27)4)16-22-21-15-20(10-11-23(21)34-28(22)37)26-17-39-30(35-26)24-9-7-8-12-31-24/h7-12,15-17,33H,5-6,13-14H2,1-4H3,(H,32,38)(H,34,37)/b22-16-
InChIKeyCCNSITTUYJKYMB-JWGURIENSA-N
XLogP3.90
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity897

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507810
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-thiazol-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280237
1-(4-benzoylpiperazin-1-yl)-2-(7-thiazol-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280245
N-[3-(dimethylamino)propyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143541
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-(7-thiazol-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 59693969
N-[4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 70984701
Amcasertib
CID 25190990
acs.jmedchem.1c00409_ST.211
CID 72708469
N-[2-(dimethylamino)ethyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143540
1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 45486592
1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 45486615
[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 60148495

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 90453000) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)C4=CSC(=N4)C5=CC=CC=N5)NC2=O)C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is CCNSITTUYJKYMB-JWGURIENSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-5-36(6-2)14-13-32-29(38)27-18(3)25(33-19(27)4)16-22-21-15-20(10-11-23(21)34-28(22)37)26-17-39-30(35-26)24-9-7-8-12-31-24/h7-12,15-17,33H,5-6,13-14H2,1-4H3,(H,32,38)(H,34,37)/b22-16-.
What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 540.70 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90453000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).