3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate

C27H28ClNO5 — CID 137385099

IUPAC3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
SMILESCOC(=O)c1ccc2c3c(cc(OCc4ccccc4)c2c1)N(C(=O)OC(C)(C)C)CC3CCl
InChIInChI=1S/C27H28ClNO5/c1-27(2,3)34-26(31)29-15-19(14-28)24-20-11-10-18(25(30)32-4)12-21(20)23(13-22(24)29)33-16-17-8-6-5-7-9-17/h5-13,19H,14-16H2,1-4H3
InChIKeyZUZMAOYGWRMNAP-UHFFFAOYSA-N
MW481.98 g/mol
LogP6.28
Rot. Bonds5

About 3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate

3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate (PubChem CID 137385099) has the molecular formula C27H28ClNO5 and a molecular weight of 481.98 g/mol. Its IUPAC name is 3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
PubChem CID137385099
Molecular FormulaC27H28ClNO5
Molecular Weight481.98 g/mol
Exact Mass481.17
IUPAC Name3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
SMILESCOC(=O)c1ccc2c3c(cc(OCc4ccccc4)c2c1)N(C(=O)OC(C)(C)C)CC3CCl
InChIInChI=1S/C27H28ClNO5/c1-27(2,3)34-26(31)29-15-19(14-28)24-20-11-10-18(25(30)32-4)12-21(20)23(13-22(24)29)33-16-17-8-6-5-7-9-17/h5-13,19H,14-16H2,1-4H3
InChIKeyZUZMAOYGWRMNAP-UHFFFAOYSA-N
XLogP6.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate
CID 10918841
tert-butyl (1S)-1-(chloromethyl)-8-[[2-[(2-methoxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indol-5-yl]carbamoyl]-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
CID 101142928
tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carboxylate
CID 100942015
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 118129571
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10526795
(8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 22872751
tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid
CID 135149153
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
tert-butyl (1S)-1-(chloromethyl)-6-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10573469

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate (CID 137385099) is 3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate is COC(=O)c1ccc2c3c(cc(OCc4ccccc4)c2c1)N(C(=O)OC(C)(C)C)CC3CCl.
What is the InChIKey of 3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate?
The InChIKey is ZUZMAOYGWRMNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO5/c1-27(2,3)34-26(31)29-15-19(14-28)24-20-11-10-18(25(30)32-4)12-21(20)23(13-22(24)29)33-16-17-8-6-5-7-9-17/h5-13,19H,14-16H2,1-4H3.
What are the key properties of 3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate?
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate has a molecular weight of 481.98 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate is sourced from PubChem (CID 137385099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).