(2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate

C28H22Cl2N2O2 — CID 18847123

IUPAC(2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate
SMILESCc1ccc2[nH]c(-c3ccc4ccccc4n3)c(CCCC(=O)Oc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C28H22Cl2N2O2/c1-17-9-12-24-21(15-17)20(6-4-8-27(33)34-26-14-11-19(29)16-22(26)30)28(32-24)25-13-10-18-5-2-3-7-23(18)31-25/h2-3,5,7,9-16,32H,4,6,8H2,1H3
InChIKeyRQTGIDONUWHVNR-UHFFFAOYSA-N
MW489.40 g/mol
LogP7.93
Rot. Bonds6

About (2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate

(2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate (PubChem CID 18847123) has the molecular formula C28H22Cl2N2O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate
PubChem CID18847123
Molecular FormulaC28H22Cl2N2O2
Molecular Weight489.40 g/mol
Exact Mass488.11
IUPAC Name(2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate
SMILESCc1ccc2[nH]c(-c3ccc4ccccc4n3)c(CCCC(=O)Oc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C28H22Cl2N2O2/c1-17-9-12-24-21(15-17)20(6-4-8-27(33)34-26-14-11-19(29)16-22(26)30)28(32-24)25-13-10-18-5-2-3-7-23(18)31-25/h2-3,5,7,9-16,32H,4,6,8H2,1H3
InChIKeyRQTGIDONUWHVNR-UHFFFAOYSA-N
XLogP7.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18847160
4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-propan-2-ylbutanamide
CID 18847197
4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)-N'-(2-phenoxyacetyl)butanehydrazide
CID 18847103
(2,4-dichlorophenyl) 4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoate
CID 18833255
N'-[4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide
CID 18847086
naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate
CID 18832833
4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N'-phenylbutanehydrazide
CID 18847215
4-methoxy-N'-[4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide
CID 18847099
4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(4-ethoxyphenyl)butanamide
CID 18847249
4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 18846980
N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18847024
N-(2,5-dichlorophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18847395

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate?
The IUPAC name of (2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate (CID 18847123) is (2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate.
What is the SMILES notation for (2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate?
The canonical SMILES for (2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate is Cc1ccc2[nH]c(-c3ccc4ccccc4n3)c(CCCC(=O)Oc3ccc(Cl)cc3Cl)c2c1.
What is the InChIKey of (2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate?
The InChIKey is RQTGIDONUWHVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O2/c1-17-9-12-24-21(15-17)20(6-4-8-27(33)34-26-14-11-19(29)16-22(26)30)28(32-24)25-13-10-18-5-2-3-7-23(18)31-25/h2-3,5,7,9-16,32H,4,6,8H2,1H3.
What are the key properties of (2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate?
(2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate has a molecular weight of 489.40 g/mol, XLogP of 7.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanoate is sourced from PubChem (CID 18847123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).