3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid

C49H60N6O6 — CID 67814762

IUPAC3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCOc1ccccc1N1CCN(CCCCc2c(C)[nH]c3ccc(C(=O)O)cc23)CC1.COc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C(=O)O)cc23)CC1
InChIInChI=1S/C25H31N3O3.C24H29N3O3/c1-18-20(21-17-19(25(29)30)10-11-22(21)26-18)7-5-6-12-27-13-15-28(16-14-27)23-8-3-4-9-24(23)31-2;1-30-23-8-3-2-7-22(23)27-14-12-26(13-15-27)11-5-4-6-19-17-25-21-10-9-18(24(28)29)16-20(19)21/h3-4,8-11,17,26H,5-7,12-16H2,1-2H3,(H,29,30);2-3,7-10,16-17,25H,4-6,11-15H2,1H3,(H,28,29)
InChIKeyAWQCPNQJEYBUND-UHFFFAOYSA-N
MW829.06 g/mol
LogP8.35
Rot. Bonds16

About 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid

3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (PubChem CID 67814762) has the molecular formula C49H60N6O6 and a molecular weight of 829.06 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
PubChem CID67814762
Molecular FormulaC49H60N6O6
Molecular Weight829.06 g/mol
Exact Mass828.46
IUPAC Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid
SMILESCOc1ccccc1N1CCN(CCCCc2c(C)[nH]c3ccc(C(=O)O)cc23)CC1.COc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C(=O)O)cc23)CC1
InChIInChI=1S/C25H31N3O3.C24H29N3O3/c1-18-20(21-17-19(25(29)30)10-11-22(21)26-18)7-5-6-12-27-13-15-28(16-14-27)23-8-3-4-9-24(23)31-2;1-30-23-8-3-2-7-22(23)27-14-12-26(13-15-27)11-5-4-6-19-17-25-21-10-9-18(24(28)29)16-20(19)21/h3-4,8-11,17,26H,5-7,12-16H2,1-2H3,(H,29,30);2-3,7-10,16-17,25H,4-6,11-15H2,1H3,(H,28,29)
InChIKeyAWQCPNQJEYBUND-UHFFFAOYSA-N
XLogP8.35
TPSA137.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.06
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid (CID 67814762) is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is COc1ccccc1N1CCN(CCCCc2c(C)[nH]c3ccc(C(=O)O)cc23)CC1.COc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C(=O)O)cc23)CC1.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
The InChIKey is AWQCPNQJEYBUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3.C24H29N3O3/c1-18-20(21-17-19(25(29)30)10-11-22(21)26-18)7-5-6-12-27-13-15-28(16-14-27)23-8-3-4-9-24(23)31-2;1-30-23-8-3-2-7-22(23)27-14-12-26(13-15-27)11-5-4-6-19-17-25-21-10-9-18(24(28)29)16-20(19)21/h3-4,8-11,17,26H,5-7,12-16H2,1-2H3,(H,29,30);2-3,7-10,16-17,25H,4-6,11-15H2,1H3,(H,28,29).
What are the key properties of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid?
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid has a molecular weight of 829.06 g/mol, XLogP of 8.35, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67814762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).