1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid

C28H28N4O4 — CID 51717093

IUPAC1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccccn4)CC3)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C28H28N4O4/c33-27(34)21-9-10-23-24(19-32(25(23)16-21)17-20-6-2-1-3-7-20)26(28(35)36)31-14-12-30(13-15-31)18-22-8-4-5-11-29-22/h1-11,16,19,26H,12-15,17-18H2,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyRFLWBVUGGUFOSG-SANMLTNESA-N
MW484.56 g/mol
LogP3.73
Rot. Bonds8

About 1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid

1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid (PubChem CID 51717093) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid
PubChem CID51717093
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccccn4)CC3)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C28H28N4O4/c33-27(34)21-9-10-23-24(19-32(25(23)16-21)17-20-6-2-1-3-7-20)26(28(35)36)31-14-12-30(13-15-31)18-22-8-4-5-11-29-22/h1-11,16,19,26H,12-15,17-18H2,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyRFLWBVUGGUFOSG-SANMLTNESA-N
XLogP3.73
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid with MolForge

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Related Compounds

1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid
CID 51722166
2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45494040
3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45493804
3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719850
1-benzyl-3-[(R)-carboxy-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]indole-6-carboxylic acid
CID 51717346
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51717285
1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid
CID 51718784
1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid
CID 45491489
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45493355
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 45491159

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid?
The IUPAC name of 1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid (CID 51717093) is 1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid is O=C(O)c1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccccn4)CC3)cn(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid?
The InChIKey is RFLWBVUGGUFOSG-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N4O4/c33-27(34)21-9-10-23-24(19-32(25(23)16-21)17-20-6-2-1-3-7-20)26(28(35)36)31-14-12-30(13-15-31)18-22-8-4-5-11-29-22/h1-11,16,19,26H,12-15,17-18H2,(H,33,34)(H,35,36)/t26-/m0/s1.
What are the key properties of 1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid?
1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid has a molecular weight of 484.56 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid is sourced from PubChem (CID 51717093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).