1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid

C22H22N2O5 — CID 45491489

IUPAC1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(C(C(=O)O)N1CCOCC1)cn2Cc1ccccc1
InChIInChI=1S/C22H22N2O5/c25-21(26)16-6-7-19-17(12-16)18(14-24(19)13-15-4-2-1-3-5-15)20(22(27)28)23-8-10-29-11-9-23/h1-7,12,14,20H,8-11,13H2,(H,25,26)(H,27,28)
InChIKeyYYWVAUQSGMNWEE-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.85
Rot. Bonds6

About 1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid

1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid (PubChem CID 45491489) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid
PubChem CID45491489
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(C(C(=O)O)N1CCOCC1)cn2Cc1ccccc1
InChIInChI=1S/C22H22N2O5/c25-21(26)16-6-7-19-17(12-16)18(14-24(19)13-15-4-2-1-3-5-15)20(22(27)28)23-8-10-29-11-9-23/h1-7,12,14,20H,8-11,13H2,(H,25,26)(H,27,28)
InChIKeyYYWVAUQSGMNWEE-UHFFFAOYSA-N
XLogP2.85
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid
CID 51718784
1-benzyl-3-[(R)-carboxy(piperidin-1-yl)methyl]indole-6-carboxylic acid
CID 51722166
1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid
CID 51717093
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
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
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
3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45495031
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
CID 51721039
3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
CID 51720295
3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51720881

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid (CID 45491489) is 1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid is O=C(O)c1ccc2c(c1)c(C(C(=O)O)N1CCOCC1)cn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid?
The InChIKey is YYWVAUQSGMNWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-21(26)16-6-7-19-17(12-16)18(14-24(19)13-15-4-2-1-3-5-15)20(22(27)28)23-8-10-29-11-9-23/h1-7,12,14,20H,8-11,13H2,(H,25,26)(H,27,28).
What are the key properties of 1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid?
1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[carboxy(morpholin-4-yl)methyl]indole-5-carboxylic acid is sourced from PubChem (CID 45491489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).