tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate

C35H42ClN5O4 — CID 68760705

About tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate

tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (PubChem CID 68760705) has the molecular formula C35H42ClN5O4 and a molecular weight of 632.21 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
• PubChem CID: 68760705
• Molecular Formula: C35H42ClN5O4
• Molecular Weight: 632.21 g/mol
• Exact Mass: 631.29
• IUPAC Name: tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
• SMILES: COc1cccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CN(C(=O)OC(C)(C)C)C(C)C)c3ccc(Cl)cc3)CC2)c1
• InChI: InChI=1S/C35H42ClN5O4/c1-23(2)41(34(43)45-35(3,4)5)22-30(24-10-12-26(36)13-11-24)33(42)40-18-16-39(17-19-40)31-28-14-15-37-32(28)38-21-29(31)25-8-7-9-27(20-25)44-6/h7-15,20-21,23,30H,16-19,22H2,1-6H3,(H,37,38)/t30-/m1/s1
• InChIKey: PSGDQZXBJLYBDO-SSEXGKCCSA-N
• XLogP: 6.97
• TPSA: 91.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.21
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (CID 68760705) is tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is COc1cccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CN(C(=O)OC(C)(C)C)C(C)C)c3ccc(Cl)cc3)CC2)c1.

What is the InChIKey of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?

The InChIKey is PSGDQZXBJLYBDO-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H42ClN5O4/c1-23(2)41(34(43)45-35(3,4)5)22-30(24-10-12-26(36)13-11-24)33(42)40-18-16-39(17-19-40)31-28-14-15-37-32(28)38-21-29(31)25-8-7-9-27(20-25)44-6/h7-15,20-21,23,30H,16-19,22H2,1-6H3,(H,37,38)/t30-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?

tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate has a molecular weight of 632.21 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 68760705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).