tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate

C28H32ClIN2O5 — CID 54095441

IUPACtert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CC=CCl)c1cc(OCc2ccccc2)c2c(ccn2C(=O)OC(C)(C)C)c1I
InChIInChI=1S/C28H32ClIN2O5/c1-27(2,3)36-25(33)31(15-10-14-29)21-17-22(35-18-19-11-8-7-9-12-19)24-20(23(21)30)13-16-32(24)26(34)37-28(4,5)6/h7-14,16-17H,15,18H2,1-6H3
InChIKeyMWTUFOMDPCLPSY-UHFFFAOYSA-N
MW638.93 g/mol
LogP8.10
Rot. Bonds6

About tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate

tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate (PubChem CID 54095441) has the molecular formula C28H32ClIN2O5 and a molecular weight of 638.93 g/mol. Its IUPAC name is tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate
PubChem CID54095441
Molecular FormulaC28H32ClIN2O5
Molecular Weight638.93 g/mol
Exact Mass638.10
IUPAC Nametert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CC=CCl)c1cc(OCc2ccccc2)c2c(ccn2C(=O)OC(C)(C)C)c1I
InChIInChI=1S/C28H32ClIN2O5/c1-27(2,3)36-25(33)31(15-10-14-29)21-17-22(35-18-19-11-8-7-9-12-19)24-20(23(21)30)13-16-32(24)26(34)37-28(4,5)6/h7-14,16-17H,15,18H2,1-6H3
InChIKeyMWTUFOMDPCLPSY-UHFFFAOYSA-N
XLogP8.10
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate (CID 54095441) is tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate is CC(C)(C)OC(=O)N(CC=CCl)c1cc(OCc2ccccc2)c2c(ccn2C(=O)OC(C)(C)C)c1I.
What is the InChIKey of tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate?
The InChIKey is MWTUFOMDPCLPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClIN2O5/c1-27(2,3)36-25(33)31(15-10-14-29)21-17-22(35-18-19-11-8-7-9-12-19)24-20(23(21)30)13-16-32(24)26(34)37-28(4,5)6/h7-14,16-17H,15,18H2,1-6H3.
What are the key properties of tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate?
tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate has a molecular weight of 638.93 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-iodo-7-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 54095441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).