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

C24H29N3O3 — CID 19936429

IUPAC3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1
InChIInChI=1S/C24H29N3O3/c1-30-21-8-6-20(7-9-21)27-14-12-26(13-15-27)11-3-2-4-19-17-25-23-10-5-18(24(28)29)16-22(19)23/h5-10,16-17,25H,2-4,11-15H2,1H3,(H,28,29)
InChIKeyQFMHUBDJWJQVBU-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.02
Rot. Bonds8

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

3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 19936429) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID19936429
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1
InChIInChI=1S/C24H29N3O3/c1-30-21-8-6-20(7-9-21)27-14-12-26(13-15-27)11-3-2-4-19-17-25-23-10-5-18(24(28)29)16-22(19)23/h5-10,16-17,25H,2-4,11-15H2,1H3,(H,28,29)
InChIKeyQFMHUBDJWJQVBU-UHFFFAOYSA-N
XLogP4.02
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-amine
CID 19936462
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
3-[3-[4-(5-methoxy-1H-indol-2-yl)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid
CID 22364674
3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67883226
3-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
CID 57302731
1-[4-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]pyridin-2-one
CID 118190841
5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole
CID 118499189
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
methyl 3-[4-[4-(2-oxochromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 15859292
[3-[4-[4-(3,5-dichloro-4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] carbamate
CID 67617990
2-(2,5-dimethoxyphenyl)-N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]acetamide
CID 46102324

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 19936429) is 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is QFMHUBDJWJQVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-30-21-8-6-20(7-9-21)27-14-12-26(13-15-27)11-3-2-4-19-17-25-23-10-5-18(24(28)29)16-22(19)23/h5-10,16-17,25H,2-4,11-15H2,1H3,(H,28,29).
What are the key properties of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 407.51 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 19936429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).