tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate

C34H47BrN4O5 — CID 170238288

About tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 170238288) has the molecular formula C34H47BrN4O5 and a molecular weight of 671.68 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 170238288
• Molecular Formula: C34H47BrN4O5
• Molecular Weight: 671.68 g/mol
• Exact Mass: 670.27
• IUPAC Name: tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CCn1c(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21
• InChI: InChI=1S/C34H47BrN4O5/c1-10-39-29-12-11-24(35)17-26(29)28(19-34(7,8)21-43-23(3)40)31(39)27-18-25(20-36-30(27)22(2)42-9)37-13-15-38(16-14-37)32(41)44-33(4,5)6/h11-12,17-18,20,22H,10,13-16,19,21H2,1-9H3/t22-/m0/s1
• InChIKey: DTJAAYJWCYVHNJ-QFIPXVFZSA-N
• XLogP: 7.38
• TPSA: 86.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.68
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (CID 170238288) is tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate is CCn1c(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21.

What is the InChIKey of tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is DTJAAYJWCYVHNJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H47BrN4O5/c1-10-39-29-12-11-24(35)17-26(29)28(19-34(7,8)21-43-23(3)40)31(39)27-18-25(20-36-30(27)22(2)42-9)37-13-15-38(16-14-37)32(41)44-33(4,5)6/h11-12,17-18,20,22H,10,13-16,19,21H2,1-9H3/t22-/m0/s1.

What are the key properties of tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 671.68 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 170238288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).