tert-butyl N-[(2S)-7,8-dichloro-4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate

About tert-butyl N-[(2S)-7,8-dichloro-4-iodo-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-4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate (PubChem CID 170610261) has the molecular formula C21H26Cl2IN3O4 and a molecular weight of 582.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-7,8-dichloro-4-iodo-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-4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate
PubChem CID	170610261
Molecular Formula	C21H26Cl2IN3O4
Molecular Weight	582.27 g/mol
Exact Mass	581.03
IUPAC Name	tert-butyl N-[(2S)-7,8-dichloro-4-iodo-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)c2c1c(I)c1n2C[C@@H](NC(=O)OC(C)(C)C)C1
InChI	InChI=1S/C21H26Cl2IN3O4/c1-20(2,3)30-18(28)25-10-7-13-16(24)14-12(26-19(29)31-21(4,5)6)8-11(22)15(23)17(14)27(13)9-10/h8,10H,7,9H2,1-6H3,(H,25,28)(H,26,29)/t10-/m0/s1
InChIKey	AOIMAKJTRHCKLX-JTQLQIEISA-N
XLogP	6.35
TPSA	81.59 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.27
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'iodine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-7,8-dichloro-4-iodo-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-4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate (CID 170610261) is tert-butyl N-[(2S)-7,8-dichloro-4-iodo-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-4-iodo-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-4-iodo-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)c2c1c(I)c1n2C[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(2S)-7,8-dichloro-4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate?

The InChIKey is AOIMAKJTRHCKLX-JTQLQIEISA-N. The full InChI is InChI=1S/C21H26Cl2IN3O4/c1-20(2,3)30-18(28)25-10-7-13-16(24)14-12(26-19(29)31-21(4,5)6)8-11(22)15(23)17(14)27(13)9-10/h8,10H,7,9H2,1-6H3,(H,25,28)(H,26,29)/t10-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-7,8-dichloro-4-iodo-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-4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate has a molecular weight of 582.27 g/mol, XLogP of 6.35, 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-4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate is sourced from PubChem (CID 170610261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).