tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate

C28H31N5O2 — CID 91192352

About tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate (PubChem CID 91192352) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate
• PubChem CID: 91192352
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• IUPAC Name: tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CNc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C28H31N5O2/c1-28(2,3)35-27(34)33-24(15-22-17-32-26-7-5-4-6-25(22)26)19-31-23-14-21(16-30-18-23)9-8-20-10-12-29-13-11-20/h4-14,16-18,24,31-32H,15,19H2,1-3H3,(H,33,34)/t24-/m0/s1
• InChIKey: NWHVJKYZPVBXFE-DEOSSOPVSA-N
• XLogP: 5.68
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate (CID 91192352) is tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CNc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12.

What is the InChIKey of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate?

The InChIKey is NWHVJKYZPVBXFE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-28(2,3)35-27(34)33-24(15-22-17-32-26-7-5-4-6-25(22)26)19-31-23-14-21(16-30-18-23)9-8-20-10-12-29-13-11-20/h4-14,16-18,24,31-32H,15,19H2,1-3H3,(H,33,34)/t24-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate has a molecular weight of 469.59 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 91192352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).