tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate

C21H27Cl2N3O4 — CID 170609833

About tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate

tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate (PubChem CID 170609833) has the molecular formula C21H27Cl2N3O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate
• PubChem CID: 170609833
• Molecular Formula: C21H27Cl2N3O4
• Molecular Weight: 456.37 g/mol
• Exact Mass: 455.14
• IUPAC Name: tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2c1cc1n2C[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C21H27Cl2N3O4/c1-20(2,3)29-18(27)24-11-7-12-8-13-15(25-19(28)30-21(4,5)6)9-14(22)16(23)17(13)26(12)10-11/h8-9,11H,7,10H2,1-6H3,(H,24,27)(H,25,28)/t11-/m0/s1
• InChIKey: HWPAHCGUYUAQKM-NSHDSACASA-N
• XLogP: 5.74
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.37
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate (CID 170609833) is tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2c1cc1n2C[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate?

The InChIKey is HWPAHCGUYUAQKM-NSHDSACASA-N. The full InChI is InChI=1S/C21H27Cl2N3O4/c1-20(2,3)29-18(27)24-11-7-12-8-13-15(25-19(28)30-21(4,5)6)9-14(22)16(23)17(13)26(12)10-11/h8-9,11H,7,10H2,1-6H3,(H,24,27)(H,25,28)/t11-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate?

tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate has a molecular weight of 456.37 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate is sourced from PubChem (CID 170609833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).