1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide

C36H45ClN4O3 — CID 144811407

IUPAC1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide
SMILESCC.CC(C)n1cc2cc(-c3ccc(C(=O)C(N)=O)cc3)ccc2n1.Clc1cc(CCCN2CCCC2)ccc1OC1CC1
InChIInChI=1S/C18H17N3O2.C16H22ClNO.C2H6/c1-11(2)21-10-15-9-14(7-8-16(15)20-21)12-3-5-13(6-4-12)17(22)18(19)23;17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;1-2/h3-11H,1-2H3,(H2,19,23);5,8,12,14H,1-4,6-7,9-11H2;1-2H3
InChIKeyJWRJHCDOEKZOKO-UHFFFAOYSA-N
MW617.23 g/mol
LogP7.89
Rot. Bonds10

About 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide

1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide (PubChem CID 144811407) has the molecular formula C36H45ClN4O3 and a molecular weight of 617.23 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide
PubChem CID144811407
Molecular FormulaC36H45ClN4O3
Molecular Weight617.23 g/mol
Exact Mass616.32
IUPAC Name1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide
SMILESCC.CC(C)n1cc2cc(-c3ccc(C(=O)C(N)=O)cc3)ccc2n1.Clc1cc(CCCN2CCCC2)ccc1OC1CC1
InChIInChI=1S/C18H17N3O2.C16H22ClNO.C2H6/c1-11(2)21-10-15-9-14(7-8-16(15)20-21)12-3-5-13(6-4-12)17(22)18(19)23;17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;1-2/h3-11H,1-2H3,(H2,19,23);5,8,12,14H,1-4,6-7,9-11H2;1-2H3
InChIKeyJWRJHCDOEKZOKO-UHFFFAOYSA-N
XLogP7.89
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.23
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(1-propan-2-ylindazol-6-yl)phenyl]acetamide
CID 144811505
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide
CID 144811873
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide
CID 144811733
1-[3-[3-chloro-4-(oxan-4-yloxy)phenyl]propyl]pyrrolidine
CID 118058024
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide
CID 144811493
2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine
CID 144811842
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide
CID 144811839
2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine
CID 144811218
(3R)-4-[3-(3-chloro-4-cyclopropyloxyphenyl)-1-pyrrolidin-1-ylpropyl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide
CID 134288373
ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine
CID 144811434
ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135
(3S)-1-[4-(3,4-dichlorophenyl)butyl]piperidine-3-carboxamide
CID 99785633

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide?
The IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide (CID 144811407) is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide?
The canonical SMILES for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide is CC.CC(C)n1cc2cc(-c3ccc(C(=O)C(N)=O)cc3)ccc2n1.Clc1cc(CCCN2CCCC2)ccc1OC1CC1.
What is the InChIKey of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide?
The InChIKey is JWRJHCDOEKZOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.C16H22ClNO.C2H6/c1-11(2)21-10-15-9-14(7-8-16(15)20-21)12-3-5-13(6-4-12)17(22)18(19)23;17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;1-2/h3-11H,1-2H3,(H2,19,23);5,8,12,14H,1-4,6-7,9-11H2;1-2H3.
What are the key properties of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide?
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide has a molecular weight of 617.23 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 144811407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).