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

C27H35N5O2 — CID 68808865

IUPAC7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one
SMILESCC(C)N(C)c1cc2c(c(-c3cc4cc(CN5CCN(CCO)CC5)ccc4[nH]3)c1)C(=O)NC2
InChIInChI=1S/C27H35N5O2/c1-18(2)30(3)22-13-21-16-28-27(34)26(21)23(15-22)25-14-20-12-19(4-5-24(20)29-25)17-32-8-6-31(7-9-32)10-11-33/h4-5,12-15,18,29,33H,6-11,16-17H2,1-3H3,(H,28,34)
InChIKeyNPNPEOVENSTARQ-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.03
Rot. Bonds7

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

7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one (PubChem CID 68808865) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one
PubChem CID68808865
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one
SMILESCC(C)N(C)c1cc2c(c(-c3cc4cc(CN5CCN(CCO)CC5)ccc4[nH]3)c1)C(=O)NC2
InChIInChI=1S/C27H35N5O2/c1-18(2)30(3)22-13-21-16-28-27(34)26(21)23(15-22)25-14-20-12-19(4-5-24(20)29-25)17-32-8-6-31(7-9-32)10-11-33/h4-5,12-15,18,29,33H,6-11,16-17H2,1-3H3,(H,28,34)
InChIKeyNPNPEOVENSTARQ-UHFFFAOYSA-N
XLogP3.03
TPSA74.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-propoxy-2,3-dihydroisoindol-1-one
CID 68808859
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
5-(1-hydroxypropan-2-ylamino)-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68808786
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
5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68825189
5-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxylic acid
CID 140560628
5-[(3-methoxypropylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68827394
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate
CID 87470892
7-(5-amino-1H-indol-2-yl)-5-[(dimethylamino)methyl]-2,3-dihydroisoindol-1-one;hydrochloride
CID 68809673
5-[(dimethylamino)methyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-4-propoxy-2,3-dihydroisoindol-1-one
CID 68825097
4-[(E)-5-hydroxypent-3-en-1-ynyl]-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 87587072

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 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) is 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one is CC(C)N(C)c1cc2c(c(-c3cc4cc(CN5CCN(CCO)CC5)ccc4[nH]3)c1)C(=O)NC2.
What is the InChIKey of 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one?
The InChIKey is NPNPEOVENSTARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-18(2)30(3)22-13-21-16-28-27(34)26(21)23(15-22)25-14-20-12-19(4-5-24(20)29-25)17-32-8-6-31(7-9-32)10-11-33/h4-5,12-15,18,29,33H,6-11,16-17H2,1-3H3,(H,28,34).
What are the key properties of 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one?
7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one has a molecular weight of 461.61 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-5-[methyl(propan-2-yl)amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 68808865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).