methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride

C18H17Cl3N2O2 — CID 90485832

IUPACmethyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride
SMILESCOC(=O)CCCc1c(-c2ccccn2)[nH]c2cc(Cl)cc(Cl)c12.Cl
InChIInChI=1S/C18H16Cl2N2O2.ClH/c1-24-16(23)7-4-5-12-17-13(20)9-11(19)10-15(17)22-18(12)14-6-2-3-8-21-14;/h2-3,6,8-10,22H,4-5,7H2,1H3;1H
InChIKeyHBORKNPPZHRUPR-UHFFFAOYSA-N
MW399.71 g/mol
LogP5.45
Rot. Bonds5

About methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride

methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride (PubChem CID 90485832) has the molecular formula C18H17Cl3N2O2 and a molecular weight of 399.71 g/mol. Its IUPAC name is methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride
PubChem CID90485832
Molecular FormulaC18H17Cl3N2O2
Molecular Weight399.71 g/mol
Exact Mass398.04
IUPAC Namemethyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride
SMILESCOC(=O)CCCc1c(-c2ccccn2)[nH]c2cc(Cl)cc(Cl)c12.Cl
InChIInChI=1S/C18H16Cl2N2O2.ClH/c1-24-16(23)7-4-5-12-17-13(20)9-11(19)10-15(17)22-18(12)14-6-2-3-8-21-14;/h2-3,6,8-10,22H,4-5,7H2,1H3;1H
InChIKeyHBORKNPPZHRUPR-UHFFFAOYSA-N
XLogP5.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.71
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dichlorophenyl) 4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanoate
CID 18833255
4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)-N,N-dimethylbutanamide
CID 18832951
N-(2,5-dichlorophenyl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18827506
naphthalen-1-yl 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate
CID 18827560
naphthalen-1-yl 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoate
CID 18832833
4,6-dichloro-2-pyridin-2-yl-1H-indole-3-carbaldehyde
CID 4637543
4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-methoxyphenyl)butanamide
CID 18832923
N-(2,6-dichlorophenyl)-4-(2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18827573
(5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate
CID 18827583
N-(4-chlorophenyl)-4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18832794
N-(2-methoxyethyl)-4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanamide
CID 18832681
2-chloro-N'-[4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide
CID 18833018

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride?
The IUPAC name of methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride (CID 90485832) is methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride.
What is the SMILES notation for methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride?
The canonical SMILES for methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride is COC(=O)CCCc1c(-c2ccccn2)[nH]c2cc(Cl)cc(Cl)c12.Cl.
What is the InChIKey of methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride?
The InChIKey is HBORKNPPZHRUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2.ClH/c1-24-16(23)7-4-5-12-17-13(20)9-11(19)10-15(17)22-18(12)14-6-2-3-8-21-14;/h2-3,6,8-10,22H,4-5,7H2,1H3;1H.
What are the key properties of methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride?
methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride has a molecular weight of 399.71 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,6-dichloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate;hydrochloride is sourced from PubChem (CID 90485832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).