3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate

C30H35ClN2O7 — CID 10918841

IUPAC3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate
SMILESCOC(=O)c1cc2c3c(cc(OCc4ccccc4)c2n1C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC3CCl
InChIInChI=1S/C30H35ClN2O7/c1-29(2,3)39-27(35)32-16-19(15-31)24-20-13-22(26(34)37-7)33(28(36)40-30(4,5)6)25(20)23(14-21(24)32)38-17-18-11-9-8-10-12-18/h8-14,19H,15-17H2,1-7H3
InChIKeyOGQAYVUPTQRFRK-UHFFFAOYSA-N
MW571.07 g/mol
LogP6.87
Rot. Bonds5

About 3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate

3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate (PubChem CID 10918841) has the molecular formula C30H35ClN2O7 and a molecular weight of 571.07 g/mol. Its IUPAC name is 3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate.

Molecular Properties

Compound Name3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate
PubChem CID10918841
Molecular FormulaC30H35ClN2O7
Molecular Weight571.07 g/mol
Exact Mass570.21
IUPAC Name3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate
SMILESCOC(=O)c1cc2c3c(cc(OCc4ccccc4)c2n1C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC3CCl
InChIInChI=1S/C30H35ClN2O7/c1-29(2,3)39-27(35)32-16-19(15-31)24-20-13-22(26(34)37-7)33(28(36)40-30(4,5)6)25(20)23(14-21(24)32)38-17-18-11-9-8-10-12-18/h8-14,19H,15-17H2,1-7H3
InChIKeyOGQAYVUPTQRFRK-UHFFFAOYSA-N
XLogP6.87
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.07
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 137385099
tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carboxylate
CID 100942015
1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
CID 11082404
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 (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
(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
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 (1S)-1-(chloromethyl)-6-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10573469
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10526795
6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate
CID 57186045

Frequently Asked Questions

What is the IUPAC name of 3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate?
The IUPAC name of 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) is 3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate.
What is the SMILES notation for 3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate?
The canonical SMILES for 3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate is COC(=O)c1cc2c3c(cc(OCc4ccccc4)c2n1C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC3CCl.
What is the InChIKey of 3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate?
The InChIKey is OGQAYVUPTQRFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O7/c1-29(2,3)39-27(35)32-16-19(15-31)24-20-13-22(26(34)37-7)33(28(36)40-30(4,5)6)25(20)23(14-21(24)32)38-17-18-11-9-8-10-12-18/h8-14,19H,15-17H2,1-7H3.
What are the key properties of 3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate?
3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate has a molecular weight of 571.07 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate is sourced from PubChem (CID 10918841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).