7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

C35H27F3N4O3 — CID 71149406

IUPAC7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(cccc2-c2ccc3c(ccn3Cc3ccncc3)c2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C33H26N4O.C2HF3O2/c38-33-32-27(22-37(33)19-15-28-10-8-24-4-1-2-7-30(24)35-28)5-3-6-29(32)25-9-11-31-26(20-25)14-18-36(31)21-23-12-16-34-17-13-23;3-2(4,5)1(6)7/h1-14,16-18,20H,15,19,21-22H2;(H,6,7)
InChIKeyVWQBTJNZVWGQLM-UHFFFAOYSA-N
MW608.62 g/mol
LogP7.13
Rot. Bonds6

About 7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 71149406) has the molecular formula C35H27F3N4O3 and a molecular weight of 608.62 g/mol. Its IUPAC name is 7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID71149406
Molecular FormulaC35H27F3N4O3
Molecular Weight608.62 g/mol
Exact Mass608.20
IUPAC Name7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(cccc2-c2ccc3c(ccn3Cc3ccncc3)c2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C33H26N4O.C2HF3O2/c38-33-32-27(22-37(33)19-15-28-10-8-24-4-1-2-7-30(24)35-28)5-3-6-29(32)25-9-11-31-26(20-25)14-18-36(31)21-23-12-16-34-17-13-23;3-2(4,5)1(6)7/h1-14,16-18,20H,15,19,21-22H2;(H,6,7)
InChIKeyVWQBTJNZVWGQLM-UHFFFAOYSA-N
XLogP7.13
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 71149406) is 7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2c(cccc2-c2ccc3c(ccn3Cc3ccncc3)c2)CN1CCc1ccc2ccccc2n1.
What is the InChIKey of 7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is VWQBTJNZVWGQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O.C2HF3O2/c38-33-32-27(22-37(33)19-15-28-10-8-24-4-1-2-7-30(24)35-28)5-3-6-29(32)25-9-11-31-26(20-25)14-18-36(31)21-23-12-16-34-17-13-23;3-2(4,5)1(6)7/h1-14,16-18,20H,15,19,21-22H2;(H,6,7).
What are the key properties of 7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 608.62 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71149406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).