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

C31H39N5O4 — CID 19936444

IUPAC3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide
SMILESCN1C=CC(C(N)=O)=CC1.COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1
InChIInChI=1S/C24H29N3O3.C7H10N2O/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;1-9-4-2-6(3-5-9)7(8)10/h5-10,16-17,25H,2-4,11-15H2,1H3,(H,28,29);2-4H,5H2,1H3,(H2,8,10)
InChIKeyHLCGKYMTGAYAMY-UHFFFAOYSA-N
MW545.68 g/mol
LogP3.88
Rot. Bonds9

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

3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide (PubChem CID 19936444) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide
PubChem CID19936444
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Name3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide
SMILESCN1C=CC(C(N)=O)=CC1.COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)CC2)cc1
InChIInChI=1S/C24H29N3O3.C7H10N2O/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;1-9-4-2-6(3-5-9)7(8)10/h5-10,16-17,25H,2-4,11-15H2,1H3,(H,28,29);2-4H,5H2,1H3,(H2,8,10)
InChIKeyHLCGKYMTGAYAMY-UHFFFAOYSA-N
XLogP3.88
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Iptacopan
CID 90467622
5-Methoxyindoleacetic acid
CID 18986
Carmoxirole
CID 57364
Del-22379
CID 11224574
5-methoxy-3-[N-(4-(4-fluoro-phenyl)-4-oxo-butyl)-1,2,5,6-tetrahydro-pyridin-3-ylmethyl]-1H-indole
CID 9866050
5-Benzyloxyindole-3-acetic acid
CID 96340
iptacopan hydrochloride anhydrous
CID 117823351
3-[4-(4-Benzo[1,3]dioxol-5-yl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid amide
CID 9823464
3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 9978693
3-[4-(4-Chroman-6-yl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid amide
CID 10410574
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11154775
3-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11165673

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide?
The IUPAC name of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide (CID 19936444) is 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide.
What is the SMILES notation for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide?
The canonical SMILES for 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide is CN1C=CC(C(N)=O)=CC1.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;1-methyl-2H-pyridine-4-carboxamide?
The InChIKey is HLCGKYMTGAYAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3.C7H10N2O/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;1-9-4-2-6(3-5-9)7(8)10/h5-10,16-17,25H,2-4,11-15H2,1H3,(H,28,29);2-4H,5H2,1H3,(H2,8,10).
What are the key properties of 3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide?
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;1-methyl-2H-pyridine-4-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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;1-methyl-2H-pyridine-4-carboxamide is sourced from PubChem (CID 19936444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).