3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C28H28N2O3 — CID 163884974

IUPAC3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(CC1(C23CC(C(=O)O)(C2)C3)CC1)c1cccc2ccn(Cc3ccc(C4CC4)cn3)c12
InChIInChI=1S/C28H28N2O3/c31-23(12-27(9-10-27)28-15-26(16-28,17-28)25(32)33)22-3-1-2-19-8-11-30(24(19)22)14-21-7-6-20(13-29-21)18-4-5-18/h1-3,6-8,11,13,18H,4-5,9-10,12,14-17H2,(H,32,33)
InChIKeyPWOBLTCIFGZBAA-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.57
Rot. Bonds8

About 3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 163884974) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID163884974
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(CC1(C23CC(C(=O)O)(C2)C3)CC1)c1cccc2ccn(Cc3ccc(C4CC4)cn3)c12
InChIInChI=1S/C28H28N2O3/c31-23(12-27(9-10-27)28-15-26(16-28,17-28)25(32)33)22-3-1-2-19-8-11-30(24(19)22)14-21-7-6-20(13-29-21)18-4-5-18/h1-3,6-8,11,13,18H,4-5,9-10,12,14-17H2,(H,32,33)
InChIKeyPWOBLTCIFGZBAA-UHFFFAOYSA-N
XLogP5.57
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 163884974) is 3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(CC1(C23CC(C(=O)O)(C2)C3)CC1)c1cccc2ccn(Cc3ccc(C4CC4)cn3)c12.
What is the InChIKey of 3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is PWOBLTCIFGZBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c31-23(12-27(9-10-27)28-15-26(16-28,17-28)25(32)33)22-3-1-2-19-8-11-30(24(19)22)14-21-7-6-20(13-29-21)18-4-5-18/h1-3,6-8,11,13,18H,4-5,9-10,12,14-17H2,(H,32,33).
What are the key properties of 3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[1-[(5-cyclopropyl-2-pyridinyl)methyl]indol-7-yl]-2-oxoethyl]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 163884974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).