7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid

C46H46N6O5 — CID 68938909

IUPAC7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
SMILESCC(=O)N1CCN(c2ccc(OCc3nn(C)c(C)c3-c3cccc4c(CCCOc5cccc6ccccc56)c(C(=O)O)n(Cc5cccnc5)c34)cc2)CC1
InChIInChI=1S/C46H46N6O5/c1-31-43(41(48-49(31)3)30-57-36-20-18-35(19-21-36)51-25-23-50(24-26-51)32(2)53)40-15-7-14-38-39(16-9-27-56-42-17-6-12-34-11-4-5-13-37(34)42)45(46(54)55)52(44(38)40)29-33-10-8-22-47-28-33/h4-8,10-15,17-22,28H,9,16,23-27,29-30H2,1-3H3,(H,54,55)
InChIKeyVKKQBUSCPZGZBT-UHFFFAOYSA-N
MW762.91 g/mol
LogP7.90
Rot. Bonds13

About 7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid

7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid (PubChem CID 68938909) has the molecular formula C46H46N6O5 and a molecular weight of 762.91 g/mol. Its IUPAC name is 7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
PubChem CID68938909
Molecular FormulaC46H46N6O5
Molecular Weight762.91 g/mol
Exact Mass762.35
IUPAC Name7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
SMILESCC(=O)N1CCN(c2ccc(OCc3nn(C)c(C)c3-c3cccc4c(CCCOc5cccc6ccccc56)c(C(=O)O)n(Cc5cccnc5)c34)cc2)CC1
InChIInChI=1S/C46H46N6O5/c1-31-43(41(48-49(31)3)30-57-36-20-18-35(19-21-36)51-25-23-50(24-26-51)32(2)53)40-15-7-14-38-39(16-9-27-56-42-17-6-12-34-11-4-5-13-37(34)42)45(46(54)55)52(44(38)40)29-33-10-8-22-47-28-33/h4-8,10-15,17-22,28H,9,16,23-27,29-30H2,1-3H3,(H,54,55)
InChIKeyVKKQBUSCPZGZBT-UHFFFAOYSA-N
XLogP7.90
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid (CID 68938909) is 7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid is CC(=O)N1CCN(c2ccc(OCc3nn(C)c(C)c3-c3cccc4c(CCCOc5cccc6ccccc56)c(C(=O)O)n(Cc5cccnc5)c34)cc2)CC1.
What is the InChIKey of 7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The InChIKey is VKKQBUSCPZGZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N6O5/c1-31-43(41(48-49(31)3)30-57-36-20-18-35(19-21-36)51-25-23-50(24-26-51)32(2)53)40-15-7-14-38-39(16-9-27-56-42-17-6-12-34-11-4-5-13-37(34)42)45(46(54)55)52(44(38)40)29-33-10-8-22-47-28-33/h4-8,10-15,17-22,28H,9,16,23-27,29-30H2,1-3H3,(H,54,55).
What are the key properties of 7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid has a molecular weight of 762.91 g/mol, XLogP of 7.90, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 68938909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).