tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate

C37H46N6O5 — CID 118901067

About tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 118901067) has the molecular formula C37H46N6O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 118901067
• Molecular Formula: C37H46N6O5
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.35
• IUPAC Name: tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate
• SMILES: CNC(=O)n1ccc2cc(N(CCOC(C)C)c3ccnc(NC(=O)c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3)ccc21
• InChI: InChI=1S/C37H46N6O5/c1-25(2)47-22-21-42(30-11-12-32-29(23-30)16-20-43(32)35(45)38-6)31-13-17-39-33(24-31)40-34(44)28-9-7-26(8-10-28)27-14-18-41(19-15-27)36(46)48-37(3,4)5/h7-13,16-17,20,23-25,27H,14-15,18-19,21-22H2,1-6H3,(H,38,45)(H,39,40,44)
• InChIKey: JIJBFXRRKYAXLR-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate (CID 118901067) is tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate is CNC(=O)n1ccc2cc(N(CCOC(C)C)c3ccnc(NC(=O)c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3)ccc21.

What is the InChIKey of tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate?

The InChIKey is JIJBFXRRKYAXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O5/c1-25(2)47-22-21-42(30-11-12-32-29(23-30)16-20-43(32)35(45)38-6)31-13-17-39-33(24-31)40-34(44)28-9-7-26(8-10-28)27-14-18-41(19-15-27)36(46)48-37(3,4)5/h7-13,16-17,20,23-25,27H,14-15,18-19,21-22H2,1-6H3,(H,38,45)(H,39,40,44).

What are the key properties of tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 654.81 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[[1-(methylcarbamoyl)indol-5-yl]-(2-propan-2-yloxyethyl)amino]-2-pyridinyl]carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 118901067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).