tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate

C29H31ClN6O5 — CID 101150065

About tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate

tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate (PubChem CID 101150065) has the molecular formula C29H31ClN6O5 and a molecular weight of 579.06 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate
• PubChem CID: 101150065
• Molecular Formula: C29H31ClN6O5
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.20
• IUPAC Name: tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate
• SMILES: Cn1cc(NC(=O)c2nc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
• InChI: InChI=1S/C29H31ClN6O5/c1-29(2,3)41-28(40)33-23-15-35(5)25(32-23)26(38)31-17-10-21(34(4)14-17)27(39)36-13-16(12-30)24-19-9-7-6-8-18(19)22(37)11-20(24)36/h6-11,14-16,37H,12-13H2,1-5H3,(H,31,38)(H,33,40)/t16-/m1/s1
• InChIKey: ZSUYENCFCZVJOH-MRXNPFEDSA-N
• XLogP: 5.20
• TPSA: 130.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.06
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate (CID 101150065) is tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate is Cn1cc(NC(=O)c2nc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21.

What is the InChIKey of tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate?

The InChIKey is ZSUYENCFCZVJOH-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H31ClN6O5/c1-29(2,3)41-28(40)33-23-15-35(5)25(32-23)26(38)31-17-10-21(34(4)14-17)27(39)36-13-16(12-30)24-19-9-7-6-8-18(19)22(37)11-20(24)36/h6-11,14-16,37H,12-13H2,1-5H3,(H,31,38)(H,33,40)/t16-/m1/s1.

What are the key properties of tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate?

tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate has a molecular weight of 579.06 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate is sourced from PubChem (CID 101150065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).