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

C42H44ClN3O4 — CID 177378798

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1ccc2c(ccn2Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c1
InChIInChI=1S/C42H44ClN3O4/c1-28-13-14-38-31(24-28)15-16-45(38)27-32-8-4-5-9-34(32)35-10-6-11-36-37(12-7-21-50-33-25-29(2)39(43)30(3)26-33)41(42(47)48)46(40(35)36)18-17-44-19-22-49-23-20-44/h4-6,8-11,13-16,24-26H,7,12,17-23,27H2,1-3H3,(H,47,48)
InChIKeyNJFNJZNTBKJMDY-UHFFFAOYSA-N
MW690.28 g/mol
LogP8.93
Rot. Bonds12

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (PubChem CID 177378798) has the molecular formula C42H44ClN3O4 and a molecular weight of 690.28 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methylindol-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-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
PubChem CID177378798
Molecular FormulaC42H44ClN3O4
Molecular Weight690.28 g/mol
Exact Mass689.30
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
SMILESCc1ccc2c(ccn2Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c1
InChIInChI=1S/C42H44ClN3O4/c1-28-13-14-38-31(24-28)15-16-45(38)27-32-8-4-5-9-34(32)35-10-6-11-36-37(12-7-21-50-33-25-29(2)39(43)30(3)26-33)41(42(47)48)46(40(35)36)18-17-44-19-22-49-23-20-44/h4-6,8-11,13-16,24-26H,7,12,17-23,27H2,1-3H3,(H,47,48)
InChIKeyNJFNJZNTBKJMDY-UHFFFAOYSA-N
XLogP8.93
TPSA68.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.28
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-7-[2-[(5-methylindol-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-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid (CID 177378798) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methylindol-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-[(5-methylindol-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-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is Cc1ccc2c(ccn2Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c1.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
The InChIKey is NJFNJZNTBKJMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClN3O4/c1-28-13-14-38-31(24-28)15-16-45(38)27-32-8-4-5-9-34(32)35-10-6-11-36-37(12-7-21-50-33-25-29(2)39(43)30(3)26-33)41(42(47)48)46(40(35)36)18-17-44-19-22-49-23-20-44/h4-6,8-11,13-16,24-26H,7,12,17-23,27H2,1-3H3,(H,47,48).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid has a molecular weight of 690.28 g/mol, XLogP of 8.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 177378798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).