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

C29H27ClN4O5S — CID 101150033

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

tert-butyl N-[4-[[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 101150033) has the molecular formula C29H27ClN4O5S and a molecular weight of 579.08 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 101150033
• Molecular Formula: C29H27ClN4O5S
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.14
• IUPAC Name: tert-butyl N-[4-[[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2nc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cs2)cc1
• InChI: InChI=1S/C29H27ClN4O5S/c1-29(2,3)39-28(38)31-18-10-8-16(9-11-18)25(36)33-27-32-21(15-40-27)26(37)34-14-17(13-30)24-20-7-5-4-6-19(20)23(35)12-22(24)34/h4-12,15,17,35H,13-14H2,1-3H3,(H,31,38)(H,32,33,36)/t17-/m1/s1
• InChIKey: YVIQCYGNZCMTCF-QGZVFWFLSA-N
• XLogP: 6.58
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate (CID 101150033) is tert-butyl N-[4-[[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2nc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cs2)cc1.

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

The InChIKey is YVIQCYGNZCMTCF-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27ClN4O5S/c1-29(2,3)39-28(38)31-18-10-8-16(9-11-18)25(36)33-27-32-21(15-40-27)26(37)34-14-17(13-30)24-20-7-5-4-6-19(20)23(35)12-22(24)34/h4-12,15,17,35H,13-14H2,1-3H3,(H,31,38)(H,32,33,36)/t17-/m1/s1.

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

tert-butyl N-[4-[[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 579.08 g/mol, XLogP of 6.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 101150033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).