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

C30H33N7O2 — CID 78426197

IUPACN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c1C
InChIInChI=1S/C30H33N7O2/c1-5-36(6-2)14-13-32-30(39)28-19(3)26(34-20(28)4)16-24-23-15-21(10-11-25(23)35-29(24)38)22-17-33-37(18-22)27-9-7-8-12-31-27/h7-12,15-18,34H,5-6,13-14H2,1-4H3,(H,32,39)(H,35,38)/b24-16-
InChIKeyXJOOPFAVWTWTIK-JLPGSUDCSA-N
MW523.64 g/mol
LogP4.44
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 78426197) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-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-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID78426197
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC NameN-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c1C
InChIInChI=1S/C30H33N7O2/c1-5-36(6-2)14-13-32-30(39)28-19(3)26(34-20(28)4)16-24-23-15-21(10-11-25(23)35-29(24)38)22-17-33-37(18-22)27-9-7-8-12-31-27/h7-12,15-18,34H,5-6,13-14H2,1-4H3,(H,32,39)(H,35,38)/b24-16-
InChIKeyXJOOPFAVWTWTIK-JLPGSUDCSA-N
XLogP4.44
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.44
H-Bond Donors ≤ 53
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]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-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-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 78426197) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-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-(1-pyridin-2-ylpyrazol-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-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is XJOOPFAVWTWTIK-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-5-36(6-2)14-13-32-30(39)28-19(3)26(34-20(28)4)16-24-23-15-21(10-11-25(23)35-29(24)38)22-17-33-37(18-22)27-9-7-8-12-31-27/h7-12,15-18,34H,5-6,13-14H2,1-4H3,(H,32,39)(H,35,38)/b24-16-.
What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.44, 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-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 78426197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).