4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride

C24H29Cl3N4O3 — CID 68533332

IUPAC4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride
SMILESCOc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3[nH]2)c2c(c1Cl)CNC2=O.Cl.Cl
InChIInChI=1S/C24H27ClN4O3.2ClH/c1-32-21-12-17(22-18(23(21)25)13-26-24(22)31)20-11-16-10-15(2-3-19(16)27-20)14-29-6-4-28(5-7-29)8-9-30;;/h2-3,10-12,27,30H,4-9,13-14H2,1H3,(H,26,31);2*1H
InChIKeyFKXMJNLMIUAOBA-UHFFFAOYSA-N
MW527.88 g/mol
LogP3.69
Rot. Bonds6

About 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride

4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride (PubChem CID 68533332) has the molecular formula C24H29Cl3N4O3 and a molecular weight of 527.88 g/mol. Its IUPAC name is 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride.

Molecular Properties

Compound Name4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride
PubChem CID68533332
Molecular FormulaC24H29Cl3N4O3
Molecular Weight527.88 g/mol
Exact Mass526.13
IUPAC Name4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride
SMILESCOc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3[nH]2)c2c(c1Cl)CNC2=O.Cl.Cl
InChIInChI=1S/C24H27ClN4O3.2ClH/c1-32-21-12-17(22-18(23(21)25)13-26-24(22)31)20-11-16-10-15(2-3-19(16)27-20)14-29-6-4-28(5-7-29)8-9-30;;/h2-3,10-12,27,30H,4-9,13-14H2,1H3,(H,26,31);2*1H
InChIKeyFKXMJNLMIUAOBA-UHFFFAOYSA-N
XLogP3.69
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.88
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-(dimethylamino)ethyl]-4-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzamide
CID 57570597
3-chloro-4-[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 57570612
3-chloro-N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-yl]oxybenzamide
CID 57570628
3-chloro-4-methoxy-N-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)benzamide
CID 59014594
4-chloro-5-(4-hydroxybutoxy)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one;hydrochloride
CID 68487444
4-chloro-5-(4-hydroxybutoxy)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68487445
4-chloro-7-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one;hydrochloride
CID 68487493
4-chloro-7-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68487494
4-[3-(dimethylamino)propoxy]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one;dihydrochloride
CID 68487505
Tert-butyl 2-(7-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68488419
4-Chloro-5-hydroxy-7-[1-(tert-butoxycarbonyl)-5-(piperidinomethyl)indol-2-yl]isoindolinone
CID 68488532
4-chloro-5-(3-hydroxy-3-methylbutoxy)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one;hydrochloride
CID 68488748

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride?
The IUPAC name of 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride (CID 68533332) is 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride.
What is the SMILES notation for 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride?
The canonical SMILES for 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride is COc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3[nH]2)c2c(c1Cl)CNC2=O.Cl.Cl.
What is the InChIKey of 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride?
The InChIKey is FKXMJNLMIUAOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3.2ClH/c1-32-21-12-17(22-18(23(21)25)13-26-24(22)31)20-11-16-10-15(2-3-19(16)27-20)14-29-6-4-28(5-7-29)8-9-30;;/h2-3,10-12,27,30H,4-9,13-14H2,1H3,(H,26,31);2*1H.
What are the key properties of 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride?
4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride has a molecular weight of 527.88 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-methoxy-2,3-dihydroisoindol-1-one;dihydrochloride is sourced from PubChem (CID 68533332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).