3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid

C48H49ClN6O5 — CID 177378812

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccncn5)c5ccccc54)cccc23)cc(C)c1Cl
InChIInChI=1S/C48H49ClN6O5/c1-32-27-36(28-33(2)44(32)49)60-24-8-14-41-40-13-7-12-39(45(40)55(46(41)48(57)58)21-20-53-22-25-59-26-23-53)37-10-4-3-9-34(37)29-54-30-35(38-11-5-6-15-43(38)54)16-19-51-47(56)42-17-18-50-31-52-42/h3-7,9-13,15,17-18,27-28,30-31H,8,14,16,19-26,29H2,1-2H3,(H,51,56)(H,57,58)
InChIKeyNPQRTVIDQJUILE-UHFFFAOYSA-N
MW825.41 g/mol
LogP8.39
Rot. Bonds16

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid (PubChem CID 177378812) has the molecular formula C48H49ClN6O5 and a molecular weight of 825.41 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid
PubChem CID177378812
Molecular FormulaC48H49ClN6O5
Molecular Weight825.41 g/mol
Exact Mass824.35
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccncn5)c5ccccc54)cccc23)cc(C)c1Cl
InChIInChI=1S/C48H49ClN6O5/c1-32-27-36(28-33(2)44(32)49)60-24-8-14-41-40-13-7-12-39(45(40)55(46(41)48(57)58)21-20-53-22-25-59-26-23-53)37-10-4-3-9-34(37)29-54-30-35(38-11-5-6-15-43(38)54)16-19-51-47(56)42-17-18-50-31-52-42/h3-7,9-13,15,17-18,27-28,30-31H,8,14,16,19-26,29H2,1-2H3,(H,51,56)(H,57,58)
InChIKeyNPQRTVIDQJUILE-UHFFFAOYSA-N
XLogP8.39
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.41
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid (CID 177378812) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccncn5)c5ccccc54)cccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid?
The InChIKey is NPQRTVIDQJUILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49ClN6O5/c1-32-27-36(28-33(2)44(32)49)60-24-8-14-41-40-13-7-12-39(45(40)55(46(41)48(57)58)21-20-53-22-25-59-26-23-53)37-10-4-3-9-34(37)29-54-30-35(38-11-5-6-15-43(38)54)16-19-51-47(56)42-17-18-50-31-52-42/h3-7,9-13,15,17-18,27-28,30-31H,8,14,16,19-26,29H2,1-2H3,(H,51,56)(H,57,58).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid has a molecular weight of 825.41 g/mol, XLogP of 8.39, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(pyrimidine-4-carbonylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 177378812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).