1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid

C38H31ClN2O6 — CID 68690788

IUPAC1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid
SMILESO=C(O)CCCn1cc(C(=O)O)c2c(C=Cc3ccc(OCc4cccc(OCc5ccc6ccc(Cl)cc6n5)c4)cc3)cccc21
InChIInChI=1S/C38H31ClN2O6/c39-29-15-13-27-14-16-30(40-34(27)21-29)24-47-32-6-1-4-26(20-32)23-46-31-17-10-25(11-18-31)9-12-28-5-2-7-35-37(28)33(38(44)45)22-41(35)19-3-8-36(42)43/h1-2,4-7,9-18,20-22H,3,8,19,23-24H2,(H,42,43)(H,44,45)
InChIKeyDCGOGKKUXVJATA-UHFFFAOYSA-N
MW647.13 g/mol
LogP8.73
Rot. Bonds13

About 1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid

1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid (PubChem CID 68690788) has the molecular formula C38H31ClN2O6 and a molecular weight of 647.13 g/mol. Its IUPAC name is 1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid
PubChem CID68690788
Molecular FormulaC38H31ClN2O6
Molecular Weight647.13 g/mol
Exact Mass646.19
IUPAC Name1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid
SMILESO=C(O)CCCn1cc(C(=O)O)c2c(C=Cc3ccc(OCc4cccc(OCc5ccc6ccc(Cl)cc6n5)c4)cc3)cccc21
InChIInChI=1S/C38H31ClN2O6/c39-29-15-13-27-14-16-30(40-34(27)21-29)24-47-32-6-1-4-26(20-32)23-46-31-17-10-25(11-18-31)9-12-28-5-2-7-35-37(28)33(38(44)45)22-41(35)19-3-8-36(42)43/h1-2,4-7,9-18,20-22H,3,8,19,23-24H2,(H,42,43)(H,44,45)
InChIKeyDCGOGKKUXVJATA-UHFFFAOYSA-N
XLogP8.73
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.13
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(7-chloroquinolin-2-yl)methoxy]indol-1-yl]butanoic acid
CID 141109242
4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68695907
4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69377680
4-[3-(carboxymethyl)-4-[2-[4-[4-(3-fluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68695774
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68692151
4-[3-(carboxymethyl)-4-[2-[4-[4-(2-chloro-6-fluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68688935
4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68690095
4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid
CID 68696283
3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
CID 45271619
4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69378550
4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid
CID 69379372
4-[3-(carboxymethyl)-4-[(E)-2-[4-(2,3-dihydro-1H-inden-2-ylmethoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68693797

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid?
The IUPAC name of 1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid (CID 68690788) is 1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid?
The canonical SMILES for 1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid is O=C(O)CCCn1cc(C(=O)O)c2c(C=Cc3ccc(OCc4cccc(OCc5ccc6ccc(Cl)cc6n5)c4)cc3)cccc21.
What is the InChIKey of 1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid?
The InChIKey is DCGOGKKUXVJATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31ClN2O6/c39-29-15-13-27-14-16-30(40-34(27)21-29)24-47-32-6-1-4-26(20-32)23-46-31-17-10-25(11-18-31)9-12-28-5-2-7-35-37(28)33(38(44)45)22-41(35)19-3-8-36(42)43/h1-2,4-7,9-18,20-22H,3,8,19,23-24H2,(H,42,43)(H,44,45).
What are the key properties of 1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid?
1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid has a molecular weight of 647.13 g/mol, XLogP of 8.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxypropyl)-4-[2-[4-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methoxy]phenyl]ethenyl]indole-3-carboxylic acid is sourced from PubChem (CID 68690788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).