tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane

C37H44ClFN6O3 — CID 145222296

About tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane

tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane (PubChem CID 145222296) has the molecular formula C37H44ClFN6O3 and a molecular weight of 675.25 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane
• PubChem CID: 145222296
• Molecular Formula: C37H44ClFN6O3
• Molecular Weight: 675.25 g/mol
• Exact Mass: 674.31
• IUPAC Name: tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane
• SMILES: C.CC.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)NCc5cc6c(Cl)c[nH]c6cc5F)ccn4)cc3c2)CC1
• InChI: InChI=1S/C34H34ClFN6O3.C2H6.CH4/c1-34(2,3)45-33(44)42-10-8-41(9-11-42)26-15-23-12-21(4-5-30(23)38-19-26)13-25-14-22(6-7-37-25)32(43)40-18-24-16-27-28(35)20-39-31(27)17-29(24)36;1-2;/h4-7,12,14-17,19-20,39H,8-11,13,18H2,1-3H3,(H,40,43);1-2H3;1H4
• InChIKey: MUNWDZLHORRFHN-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.25
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane?

The IUPAC name of tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane (CID 145222296) is tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane.

What is the SMILES notation for tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane?

The canonical SMILES for tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane is C.CC.CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Cc4cc(C(=O)NCc5cc6c(Cl)c[nH]c6cc5F)ccn4)cc3c2)CC1.

What is the InChIKey of tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane?

The InChIKey is MUNWDZLHORRFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN6O3.C2H6.CH4/c1-34(2,3)45-33(44)42-10-8-41(9-11-42)26-15-23-12-21(4-5-30(23)38-19-26)13-25-14-22(6-7-37-25)32(43)40-18-24-16-27-28(35)20-39-31(27)17-29(24)36;1-2;/h4-7,12,14-17,19-20,39H,8-11,13,18H2,1-3H3,(H,40,43);1-2H3;1H4.

What are the key properties of tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane?

tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane has a molecular weight of 675.25 g/mol, XLogP of 8.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-3-yl]piperazine-1-carboxylate;ethane;methane is sourced from PubChem (CID 145222296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).