(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid

C24H30N4O4 — CID 39034766

IUPAC(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1c(C)cnc(CN2CCN([C@H](C(=O)O)c3c[nH]c4ccc(CO)cc34)CC2)c1C
InChIInChI=1S/C24H30N4O4/c1-15-11-25-21(16(2)23(15)32-3)13-27-6-8-28(9-7-27)22(24(30)31)19-12-26-20-5-4-17(14-29)10-18(19)20/h4-5,10-12,22,26,29H,6-9,13-14H2,1-3H3,(H,30,31)/t22-/m0/s1
InChIKeyZUTKFESAYLGWIX-QFIPXVFZSA-N
MW438.53 g/mol
LogP2.62
Rot. Bonds7

About (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid

(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 39034766) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
PubChem CID39034766
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
SMILESCOc1c(C)cnc(CN2CCN([C@H](C(=O)O)c3c[nH]c4ccc(CO)cc34)CC2)c1C
InChIInChI=1S/C24H30N4O4/c1-15-11-25-21(16(2)23(15)32-3)13-27-6-8-28(9-7-27)22(24(30)31)19-12-26-20-5-4-17(14-29)10-18(19)20/h4-5,10-12,22,26,29H,6-9,13-14H2,1-3H3,(H,30,31)/t22-/m0/s1
InChIKeyZUTKFESAYLGWIX-QFIPXVFZSA-N
XLogP2.62
TPSA101.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

Ned-19
CID 1427628
(2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid
CID 135343717
US10221173, Example 126
CID 135343806
cis-Ned 19
CID 1427626
3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid methyl ester
CID 11247206
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid
CID 11454248
2-[6-methoxy-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542252
7-Methoxy-Beta-Carboline-1-Propionic Acid
CID 12082492
US10221173, Example 66
CID 135267369
US10221173, Example 157
CID 135277009
US10221173, Example 158
CID 135277047
US10221173, Example 132
CID 135343786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid (CID 39034766) is (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid is COc1c(C)cnc(CN2CCN([C@H](C(=O)O)c3c[nH]c4ccc(CO)cc34)CC2)c1C.
What is the InChIKey of (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is ZUTKFESAYLGWIX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-15-11-25-21(16(2)23(15)32-3)13-27-6-8-28(9-7-27)22(24(30)31)19-12-26-20-5-4-17(14-29)10-18(19)20/h4-5,10-12,22,26,29H,6-9,13-14H2,1-3H3,(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid?
(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 438.53 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 39034766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).