7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid

C44H43N5O5 — CID 68933189

IUPAC7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
SMILESCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(Cc4cccnc4)c23)c(COc2ccc(N3CCOCC3)cc2)nn1C
InChIInChI=1S/C44H43N5O5/c1-30-41(39(46-47(30)2)29-54-34-19-17-33(18-20-34)48-22-25-52-26-23-48)38-14-6-13-36-37(15-8-24-53-40-16-5-11-32-10-3-4-12-35(32)40)43(44(50)51)49(42(36)38)28-31-9-7-21-45-27-31/h3-7,9-14,16-21,27H,8,15,22-26,28-29H2,1-2H3,(H,50,51)
InChIKeyOQRJODLQIUWQDS-UHFFFAOYSA-N
MW721.86 g/mol
LogP8.07
Rot. Bonds13

About 7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid

7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid (PubChem CID 68933189) has the molecular formula C44H43N5O5 and a molecular weight of 721.86 g/mol. Its IUPAC name is 7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
PubChem CID68933189
Molecular FormulaC44H43N5O5
Molecular Weight721.86 g/mol
Exact Mass721.33
IUPAC Name7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
SMILESCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(Cc4cccnc4)c23)c(COc2ccc(N3CCOCC3)cc2)nn1C
InChIInChI=1S/C44H43N5O5/c1-30-41(39(46-47(30)2)29-54-34-19-17-33(18-20-34)48-22-25-52-26-23-48)38-14-6-13-36-37(15-8-24-53-40-16-5-11-32-10-3-4-12-35(32)40)43(44(50)51)49(42(36)38)28-31-9-7-21-45-27-31/h3-7,9-14,16-21,27H,8,15,22-26,28-29H2,1-2H3,(H,50,51)
InChIKeyOQRJODLQIUWQDS-UHFFFAOYSA-N
XLogP8.07
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 58.07
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-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid (CID 68933189) is 7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid is Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(Cc4cccnc4)c23)c(COc2ccc(N3CCOCC3)cc2)nn1C.
What is the InChIKey of 7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
The InChIKey is OQRJODLQIUWQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N5O5/c1-30-41(39(46-47(30)2)29-54-34-19-17-33(18-20-34)48-22-25-52-26-23-48)38-14-6-13-36-37(15-8-24-53-40-16-5-11-32-10-3-4-12-35(32)40)43(44(50)51)49(42(36)38)28-31-9-7-21-45-27-31/h3-7,9-14,16-21,27H,8,15,22-26,28-29H2,1-2H3,(H,50,51).
What are the key properties of 7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid?
7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid has a molecular weight of 721.86 g/mol, XLogP of 8.07, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,5-dimethyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 68933189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).