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

C46H49ClN4O5 — CID 177378804

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(prop-2-enoylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid
SMILESC=CC(=O)NCCc1cn(Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c2ccccc12
InChIInChI=1S/C46H49ClN4O5/c1-4-42(52)48-19-18-34-30-50(41-17-8-7-13-37(34)41)29-33-11-5-6-12-36(33)38-14-9-15-39-40(16-10-24-56-35-27-31(2)43(47)32(3)28-35)45(46(53)54)51(44(38)39)21-20-49-22-25-55-26-23-49/h4-9,11-15,17,27-28,30H,1,10,16,18-26,29H2,2-3H3,(H,48,52)(H,53,54)
InChIKeyUJUBUDLQXUGOAZ-UHFFFAOYSA-N
MW773.37 g/mol
LogP8.47
Rot. Bonds16

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(prop-2-enoylamino)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-(prop-2-enoylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid (PubChem CID 177378804) has the molecular formula C46H49ClN4O5 and a molecular weight of 773.37 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(prop-2-enoylamino)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-(prop-2-enoylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid
PubChem CID177378804
Molecular FormulaC46H49ClN4O5
Molecular Weight773.37 g/mol
Exact Mass772.34
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(prop-2-enoylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid
SMILESC=CC(=O)NCCc1cn(Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c2ccccc12
InChIInChI=1S/C46H49ClN4O5/c1-4-42(52)48-19-18-34-30-50(41-17-8-7-13-37(34)41)29-33-11-5-6-12-36(33)38-14-9-15-39-40(16-10-24-56-35-27-31(2)43(47)32(3)28-35)45(46(53)54)51(44(38)39)21-20-49-22-25-55-26-23-49/h4-9,11-15,17,27-28,30H,1,10,16,18-26,29H2,2-3H3,(H,48,52)(H,53,54)
InChIKeyUJUBUDLQXUGOAZ-UHFFFAOYSA-N
XLogP8.47
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.37
LogP ≤ 58.47
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'}, {'alert_name': 'Michael_acceptor_1', '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-(prop-2-enoylamino)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-(prop-2-enoylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid (CID 177378804) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(prop-2-enoylamino)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-(prop-2-enoylamino)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-(prop-2-enoylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid is C=CC(=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]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(prop-2-enoylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid?
The InChIKey is UJUBUDLQXUGOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49ClN4O5/c1-4-42(52)48-19-18-34-30-50(41-17-8-7-13-37(34)41)29-33-11-5-6-12-36(33)38-14-9-15-39-40(16-10-24-56-35-27-31(2)43(47)32(3)28-35)45(46(53)54)51(44(38)39)21-20-49-22-25-55-26-23-49/h4-9,11-15,17,27-28,30H,1,10,16,18-26,29H2,2-3H3,(H,48,52)(H,53,54).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(prop-2-enoylamino)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-(prop-2-enoylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid has a molecular weight of 773.37 g/mol, XLogP of 8.47, 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]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-(prop-2-enoylamino)ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 177378804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).