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

C26H31ClN4O3 — CID 68807898

IUPAC4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one
SMILESCC(C)Oc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3[nH]2)c2c(c1Cl)CNC2=O
InChIInChI=1S/C26H31ClN4O3/c1-16(2)34-23-13-19(24-20(25(23)27)14-28-26(24)33)22-12-18-11-17(3-4-21(18)29-22)15-31-7-5-30(6-8-31)9-10-32/h3-4,11-13,16,29,32H,5-10,14-15H2,1-2H3,(H,28,33)
InChIKeyJDOJIDSVLSMQIG-UHFFFAOYSA-N
MW483.01 g/mol
LogP3.63
Rot. Bonds7

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

4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one (PubChem CID 68807898) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one
PubChem CID68807898
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Name4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one
SMILESCC(C)Oc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3[nH]2)c2c(c1Cl)CNC2=O
InChIInChI=1S/C26H31ClN4O3/c1-16(2)34-23-13-19(24-20(25(23)27)14-28-26(24)33)22-12-18-11-17(3-4-21(18)29-22)15-31-7-5-30(6-8-31)9-10-32/h3-4,11-13,16,29,32H,5-10,14-15H2,1-2H3,(H,28,33)
InChIKeyJDOJIDSVLSMQIG-UHFFFAOYSA-N
XLogP3.63
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
7-chloro-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 68531018
7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one
CID 68808865
7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one
CID 68808859
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate
CID 87470892
tert-butyl 2-(7-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate
CID 69324791
5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid
CID 140560628
5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68825189
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] chloromethanesulfonate
CID 87471219
5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68808786
[7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride
CID 87471487
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate
CID 46215192

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-propan-2-yloxy-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one (CID 68807898) is 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one is CC(C)Oc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3[nH]2)c2c(c1Cl)CNC2=O.
What is the InChIKey of 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one?
The InChIKey is JDOJIDSVLSMQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-16(2)34-23-13-19(24-20(25(23)27)14-28-26(24)33)22-12-18-11-17(3-4-21(18)29-22)15-31-7-5-30(6-8-31)9-10-32/h3-4,11-13,16,29,32H,5-10,14-15H2,1-2H3,(H,28,33).
What are the key properties of 4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one?
4-chloro-7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propan-2-yloxy-2,3-dihydroisoindol-1-one has a molecular weight of 483.01 g/mol, XLogP of 3.63, 7 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-propan-2-yloxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68807898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).