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

C51H53ClN4O5 — CID 177378814

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1ccccc1C(=O)NCCc1cn(Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c2ccccc12
InChIInChI=1S/C51H53ClN4O5/c1-34-12-4-6-14-40(34)50(57)53-22-21-38-33-55(46-20-9-8-16-42(38)46)32-37-13-5-7-15-41(37)43-17-10-18-44-45(19-11-27-61-39-30-35(2)47(52)36(3)31-39)49(51(58)59)56(48(43)44)24-23-54-25-28-60-29-26-54/h4-10,12-18,20,30-31,33H,11,19,21-29,32H2,1-3H3,(H,53,57)(H,58,59)
InChIKeyBYRVXMIHRJFKID-UHFFFAOYSA-N
MW837.46 g/mol
LogP9.90
Rot. Bonds16

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (PubChem CID 177378814) has the molecular formula C51H53ClN4O5 and a molecular weight of 837.46 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
PubChem CID177378814
Molecular FormulaC51H53ClN4O5
Molecular Weight837.46 g/mol
Exact Mass836.37
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1ccccc1C(=O)NCCc1cn(Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c2ccccc12
InChIInChI=1S/C51H53ClN4O5/c1-34-12-4-6-14-40(34)50(57)53-22-21-38-33-55(46-20-9-8-16-42(38)46)32-37-13-5-7-15-41(37)43-17-10-18-44-45(19-11-27-61-39-30-35(2)47(52)36(3)31-39)49(51(58)59)56(48(43)44)24-23-54-25-28-60-29-26-54/h4-10,12-18,20,30-31,33H,11,19,21-29,32H2,1-3H3,(H,53,57)(H,58,59)
InChIKeyBYRVXMIHRJFKID-UHFFFAOYSA-N
XLogP9.90
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.46
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (CID 177378814) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is Cc1ccccc1C(=O)NCCc1cn(Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c2ccccc12.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The InChIKey is BYRVXMIHRJFKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53ClN4O5/c1-34-12-4-6-14-40(34)50(57)53-22-21-38-33-55(46-20-9-8-16-42(38)46)32-37-13-5-7-15-41(37)43-17-10-18-44-45(19-11-27-61-39-30-35(2)47(52)36(3)31-39)49(51(58)59)56(48(43)44)24-23-54-25-28-60-29-26-54/h4-10,12-18,20,30-31,33H,11,19,21-29,32H2,1-3H3,(H,53,57)(H,58,59).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid has a molecular weight of 837.46 g/mol, XLogP of 9.90, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(2-methylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 177378814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).