(E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid

C33H28ClN3O2 — CID 45268320

IUPAC(E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
InChIInChI=1S/C33H28ClN3O2/c34-26-13-11-25-12-15-27(35-30(25)20-26)14-10-23-5-3-6-24(19-23)21-37-31-8-2-1-7-28(31)29-22-36(18-16-32(29)37)17-4-9-33(38)39/h1-15,19-20H,16-18,21-22H2,(H,38,39)/b9-4+,14-10+
InChIKeyZFQPMHOCTSJGGH-VDIYVKJESA-N
MW534.06 g/mol
LogP7.06
Rot. Bonds7

About (E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid

(E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid (PubChem CID 45268320) has the molecular formula C33H28ClN3O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is (E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid
PubChem CID45268320
Molecular FormulaC33H28ClN3O2
Molecular Weight534.06 g/mol
Exact Mass533.19
IUPAC Name(E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
InChIInChI=1S/C33H28ClN3O2/c34-26-13-11-25-12-15-27(35-30(25)20-26)14-10-23-5-3-6-24(19-23)21-37-31-8-2-1-7-28(31)29-22-36(18-16-32(29)37)17-4-9-33(38)39/h1-15,19-20H,16-18,21-22H2,(H,38,39)/b9-4+,14-10+
InChIKeyZFQPMHOCTSJGGH-VDIYVKJESA-N
XLogP7.06
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.06
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid
CID 45267392
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
3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid
CID 45272522
3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 127043233
1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propan-2-ol
CID 77196103
2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid
CID 142768237
7-chloro-2-[2-(3-methylphenyl)ethenyl]quinoline
CID 73429919
2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
CID 146452492
sodium 2-[[5-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]tetrazol-2-yl]methyl]benzoate
CID 23718058
methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
CID 67270844
4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide
CID 70800165
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid (CID 45268320) is (E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid is O=C(O)/C=C/CN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1.
What is the InChIKey of (E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid?
The InChIKey is ZFQPMHOCTSJGGH-VDIYVKJESA-N. The full InChI is InChI=1S/C33H28ClN3O2/c34-26-13-11-25-12-15-27(35-30(25)20-26)14-10-23-5-3-6-24(19-23)21-37-31-8-2-1-7-28(31)29-22-36(18-16-32(29)37)17-4-9-33(38)39/h1-15,19-20H,16-18,21-22H2,(H,38,39)/b9-4+,14-10+.
What are the key properties of (E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid?
(E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid has a molecular weight of 534.06 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]but-2-enoic acid is sourced from PubChem (CID 45268320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).