2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one

C38H38FN5O2 — CID 146380978

IUPAC2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(N4CCC(N5CCNCC5)CC4)cc3)ccc2CN1[C@@H](c1cc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C38H38FN5O2/c39-29-9-12-36(45)33(23-29)37(35-22-27-3-1-2-4-34(27)41-35)44-24-28-6-5-26(21-32(28)38(44)46)25-7-10-30(11-8-25)42-17-13-31(14-18-42)43-19-15-40-16-20-43/h1-12,21-23,31,37,40-41,45H,13-20,24H2/t37-/m1/s1
InChIKeyFUKUNJCDTJCYGP-DIPNUNPCSA-N
MW615.75 g/mol
LogP6.30
Rot. Bonds6

About 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one

2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one (PubChem CID 146380978) has the molecular formula C38H38FN5O2 and a molecular weight of 615.75 g/mol. Its IUPAC name is 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one
PubChem CID146380978
Molecular FormulaC38H38FN5O2
Molecular Weight615.75 g/mol
Exact Mass615.30
IUPAC Name2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccc(N4CCC(N5CCNCC5)CC4)cc3)ccc2CN1[C@@H](c1cc2ccccc2[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C38H38FN5O2/c39-29-9-12-36(45)33(23-29)37(35-22-27-3-1-2-4-34(27)41-35)44-24-28-6-5-26(21-32(28)38(44)46)25-7-10-30(11-8-25)42-17-13-31(14-18-42)43-19-15-40-16-20-43/h1-12,21-23,31,37,40-41,45H,13-20,24H2/t37-/m1/s1
InChIKeyFUKUNJCDTJCYGP-DIPNUNPCSA-N
XLogP6.30
TPSA74.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 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) is 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one is O=C1c2cc(-c3ccc(N4CCC(N5CCNCC5)CC4)cc3)ccc2CN1[C@@H](c1cc2ccccc2[nH]1)c1cc(F)ccc1O.
What is the InChIKey of 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is FUKUNJCDTJCYGP-DIPNUNPCSA-N. The full InChI is InChI=1S/C38H38FN5O2/c39-29-9-12-36(45)33(23-29)37(35-22-27-3-1-2-4-34(27)41-35)44-24-28-6-5-26(21-32(28)38(44)46)25-7-10-30(11-8-25)42-17-13-31(14-18-42)43-19-15-40-16-20-43/h1-12,21-23,31,37,40-41,45H,13-20,24H2/t37-/m1/s1.
What are the key properties of 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one?
2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 615.75 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 146380978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).