(7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide

C24H29BrN4O2 — CID 59376009

IUPAC(7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C24H29BrN4O2/c1-4-29(5-2)12-11-26-23(30)20-14(3)27-22-16(20)7-6-8-17(22)21-18-13-15(25)9-10-19(18)28-24(21)31/h9-10,13,27H,4-8,11-12H2,1-3H3,(H,26,30)(H,28,31)/b21-17-
InChIKeyNXQOLSZAEQSUKO-FXBPSFAMSA-N
MW485.43 g/mol
LogP4.36
Rot. Bonds6

About (7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide

(7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide (PubChem CID 59376009) has the molecular formula C24H29BrN4O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is (7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide.

Molecular Properties

Compound Name(7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
PubChem CID59376009
Molecular FormulaC24H29BrN4O2
Molecular Weight485.43 g/mol
Exact Mass484.15
IUPAC Name(7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C24H29BrN4O2/c1-4-29(5-2)12-11-26-23(30)20-14(3)27-22-16(20)7-6-8-17(22)21-18-13-15(25)9-10-19(18)28-24(21)31/h9-10,13,27H,4-8,11-12H2,1-3H3,(H,26,30)(H,28,31)/b21-17-
InChIKeyNXQOLSZAEQSUKO-FXBPSFAMSA-N
XLogP4.36
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide?
The IUPAC name of (7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide (CID 59376009) is (7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide.
What is the SMILES notation for (7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide?
The canonical SMILES for (7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of (7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide?
The InChIKey is NXQOLSZAEQSUKO-FXBPSFAMSA-N. The full InChI is InChI=1S/C24H29BrN4O2/c1-4-29(5-2)12-11-26-23(30)20-14(3)27-22-16(20)7-6-8-17(22)21-18-13-15(25)9-10-19(18)28-24(21)31/h9-10,13,27H,4-8,11-12H2,1-3H3,(H,26,30)(H,28,31)/b21-17-.
What are the key properties of (7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide?
(7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide has a molecular weight of 485.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide is sourced from PubChem (CID 59376009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).