1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid

C23H24N2O4 — CID 51722166

IUPAC1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c([C@H](C(=O)O)N3CCCCC3)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C23H24N2O4/c26-22(27)17-9-10-18-19(21(23(28)29)24-11-5-2-6-12-24)15-25(20(18)13-17)14-16-7-3-1-4-8-16/h1,3-4,7-10,13,15,21H,2,5-6,11-12,14H2,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyHYEJLFUIWCKHTJ-OAQYLSRUSA-N
MW392.46 g/mol
LogP4.00
Rot. Bonds6

About 1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid

1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid (PubChem CID 51722166) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid
PubChem CID51722166
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c([C@H](C(=O)O)N3CCCCC3)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C23H24N2O4/c26-22(27)17-9-10-18-19(21(23(28)29)24-11-5-2-6-12-24)15-25(20(18)13-17)14-16-7-3-1-4-8-16/h1,3-4,7-10,13,15,21H,2,5-6,11-12,14H2,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyHYEJLFUIWCKHTJ-OAQYLSRUSA-N
XLogP4.00
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid
CID 51717093
1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid
CID 45491489
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
1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid
CID 51718784
(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
CID 51721142
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
2-naphthalen-1-yl-2-pyrrolidin-1-ylacetic acid
CID 43803532
(2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid
CID 51974229
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
3-[(S)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 51720106
(2R)-2-(4-benzylpiperidin-1-yl)-2-[6-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51718561
(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
CID 51720443

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid?
The IUPAC name of 1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid (CID 51722166) is 1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid is O=C(O)c1ccc2c([C@H](C(=O)O)N3CCCCC3)cn(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid?
The InChIKey is HYEJLFUIWCKHTJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-22(27)17-9-10-18-19(21(23(28)29)24-11-5-2-6-12-24)15-25(20(18)13-17)14-16-7-3-1-4-8-16/h1,3-4,7-10,13,15,21H,2,5-6,11-12,14H2,(H,26,27)(H,28,29)/t21-/m1/s1.
What are the key properties of 1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid?
1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid is sourced from PubChem (CID 51722166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).