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

C51H51ClN4O6 — CID 177378811

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(4-formylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(C=O)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIInChI=1S/C51H51ClN4O6/c1-34-29-40(30-35(2)47(34)52)62-26-8-14-45-44-13-7-12-43(48(44)56(49(45)51(59)60)23-22-54-24-27-61-28-25-54)41-10-4-3-9-38(41)31-55-32-39(42-11-5-6-15-46(42)55)20-21-53-50(58)37-18-16-36(33-57)17-19-37/h3-7,9-13,15-19,29-30,32-33H,8,14,20-28,31H2,1-2H3,(H,53,58)(H,59,60)
InChIKeyHZWDBANRRANWBB-UHFFFAOYSA-N
MW851.44 g/mol
LogP9.41
Rot. Bonds17

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(4-formylbenzoyl)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-[(4-formylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (PubChem CID 177378811) has the molecular formula C51H51ClN4O6 and a molecular weight of 851.44 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(4-formylbenzoyl)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-[(4-formylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
PubChem CID177378811
Molecular FormulaC51H51ClN4O6
Molecular Weight851.44 g/mol
Exact Mass850.35
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(4-formylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(C=O)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIInChI=1S/C51H51ClN4O6/c1-34-29-40(30-35(2)47(34)52)62-26-8-14-45-44-13-7-12-43(48(44)56(49(45)51(59)60)23-22-54-24-27-61-28-25-54)41-10-4-3-9-38(41)31-55-32-39(42-11-5-6-15-46(42)55)20-21-53-50(58)37-18-16-36(33-57)17-19-37/h3-7,9-13,15-19,29-30,32-33H,8,14,20-28,31H2,1-2H3,(H,53,58)(H,59,60)
InChIKeyHZWDBANRRANWBB-UHFFFAOYSA-N
XLogP9.41
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.44
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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]-7-[2-[[3-[2-[(4-formylbenzoyl)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-[(4-formylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (CID 177378811) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(4-formylbenzoyl)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-[(4-formylbenzoyl)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-[(4-formylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(C=O)cc5)c5ccccc54)cccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(4-formylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The InChIKey is HZWDBANRRANWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51ClN4O6/c1-34-29-40(30-35(2)47(34)52)62-26-8-14-45-44-13-7-12-43(48(44)56(49(45)51(59)60)23-22-54-24-27-61-28-25-54)41-10-4-3-9-38(41)31-55-32-39(42-11-5-6-15-46(42)55)20-21-53-50(58)37-18-16-36(33-57)17-19-37/h3-7,9-13,15-19,29-30,32-33H,8,14,20-28,31H2,1-2H3,(H,53,58)(H,59,60).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(4-formylbenzoyl)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-[(4-formylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid has a molecular weight of 851.44 g/mol, XLogP of 9.41, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[[3-[2-[(4-formylbenzoyl)amino]ethyl]indol-1-yl]methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 177378811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).