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

C30H32N4O2S2 — CID 90452976

IUPACN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-thiophen-2-ylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5cccs5)s4)cc32)c1C
InChIInChI=1S/C30H32N4O2S2/c1-5-34(6-2)14-13-31-30(36)28-18(3)24(32-19(28)4)17-22-21-16-20(9-10-23(21)33-29(22)35)25-11-12-27(38-25)26-8-7-15-37-26/h7-12,15-17,32H,5-6,13-14H2,1-4H3,(H,31,36)(H,33,35)/b22-17-
InChIKeyNIJKXTRDDMFOIH-XLNRJJMWSA-N
MW544.75 g/mol
LogP6.65
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-thiophen-2-ylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 90452976) has the molecular formula C30H32N4O2S2 and a molecular weight of 544.75 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-thiophen-2-ylthiophen-2-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-(5-thiophen-2-ylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID90452976
Molecular FormulaC30H32N4O2S2
Molecular Weight544.75 g/mol
Exact Mass544.20
IUPAC NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-thiophen-2-ylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5cccs5)s4)cc32)c1C
InChIInChI=1S/C30H32N4O2S2/c1-5-34(6-2)14-13-31-30(36)28-18(3)24(32-19(28)4)17-22-21-16-20(9-10-23(21)33-29(22)35)25-11-12-27(38-25)26-8-7-15-37-26/h7-12,15-17,32H,5-6,13-14H2,1-4H3,(H,31,36)(H,33,35)/b22-17-
InChIKeyNIJKXTRDDMFOIH-XLNRJJMWSA-N
XLogP6.65
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.75
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-thiophen-2-ylthiophen-2-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-(5-thiophen-2-ylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 90452976) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-thiophen-2-ylthiophen-2-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-(5-thiophen-2-ylthiophen-2-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-(5-thiophen-2-ylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5cccs5)s4)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-thiophen-2-ylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is NIJKXTRDDMFOIH-XLNRJJMWSA-N. The full InChI is InChI=1S/C30H32N4O2S2/c1-5-34(6-2)14-13-31-30(36)28-18(3)24(32-19(28)4)17-22-21-16-20(9-10-23(21)33-29(22)35)25-11-12-27(38-25)26-8-7-15-37-26/h7-12,15-17,32H,5-6,13-14H2,1-4H3,(H,31,36)(H,33,35)/b22-17-.
What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-thiophen-2-ylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-thiophen-2-ylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 544.75 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-thiophen-2-ylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90452976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).