2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C23H29N3O3 — CID 67018959

IUPAC2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCN1CCN(c2cccc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)CC1
InChIInChI=1S/C23H29N3O3/c1-25-10-12-26(13-11-25)22-4-2-3-19(24-22)9-14-29-20-7-8-21-17(15-20)5-6-18(21)16-23(27)28/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyUVBFNXSAMSRPGN-SFHVURJKSA-N
MW395.50 g/mol
LogP2.96
Rot. Bonds7

About 2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 67018959) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID67018959
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCN1CCN(c2cccc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)CC1
InChIInChI=1S/C23H29N3O3/c1-25-10-12-26(13-11-25)22-4-2-3-19(24-22)9-14-29-20-7-8-21-17(15-20)5-6-18(21)16-23(27)28/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyUVBFNXSAMSRPGN-SFHVURJKSA-N
XLogP2.96
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 67018959) is 2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CN1CCN(c2cccc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)CC1.
What is the InChIKey of 2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is UVBFNXSAMSRPGN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-25-10-12-26(13-11-25)22-4-2-3-19(24-22)9-14-29-20-7-8-21-17(15-20)5-6-18(21)16-23(27)28/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 395.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67018959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).