2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one

C29H29FN4O2 — CID 146381045

IUPAC2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCOc1ccc(F)cc1[C@H](c1cc2ccccc2[nH]1)N1Cc2ccc(N3CCN(C)CC3)cc2C1=O
InChIInChI=1S/C29H29FN4O2/c1-32-11-13-33(14-12-32)22-9-7-20-18-34(29(35)23(20)17-22)28(24-16-21(30)8-10-27(24)36-2)26-15-19-5-3-4-6-25(19)31-26/h3-10,15-17,28,31H,11-14,18H2,1-2H3/t28-/m1/s1
InChIKeyMUJBWKMEJTZYCR-MUUNZHRXSA-N
MW484.58 g/mol
LogP4.81
Rot. Bonds5

About 2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one

2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 146381045) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID146381045
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCOc1ccc(F)cc1[C@H](c1cc2ccccc2[nH]1)N1Cc2ccc(N3CCN(C)CC3)cc2C1=O
InChIInChI=1S/C29H29FN4O2/c1-32-11-13-33(14-12-32)22-9-7-20-18-34(29(35)23(20)17-22)28(24-16-21(30)8-10-27(24)36-2)26-15-19-5-3-4-6-25(19)31-26/h3-10,15-17,28,31H,11-14,18H2,1-2H3/t28-/m1/s1
InChIKeyMUJBWKMEJTZYCR-MUUNZHRXSA-N
XLogP4.81
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
CID 146380981
2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one
CID 146380978
2-[(2,3-difluoro-6-methoxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one
CID 146381102
2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one
CID 146380969
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one
CID 166509732
2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one
CID 146381335
6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 164883965
tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate
CID 156901085
tert-butyl 4-[1-[4-[3-[[(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 175250829
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
CID 166509736
2-(5-fluoro-2-methoxyphenyl)-1H-indole
CID 82049249
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one (CID 146381045) is 2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one is COc1ccc(F)cc1[C@H](c1cc2ccccc2[nH]1)N1Cc2ccc(N3CCN(C)CC3)cc2C1=O.
What is the InChIKey of 2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is MUJBWKMEJTZYCR-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-32-11-13-33(14-12-32)22-9-7-20-18-34(29(35)23(20)17-22)28(24-16-21(30)8-10-27(24)36-2)26-15-19-5-3-4-6-25(19)31-26/h3-10,15-17,28,31H,11-14,18H2,1-2H3/t28-/m1/s1.
What are the key properties of 2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 484.58 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 146381045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).