(8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C25H23ClF3N2O5- — CID 22872751

IUPAC(8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1[nH]c(C(F)(F)F)c(C(=O)[O-])c21
InChIInChI=1S/C25H24ClF3N2O5/c1-24(2,3)36-23(34)31-11-14(10-26)17-15(31)9-16(35-12-13-7-5-4-6-8-13)20-18(17)19(22(32)33)21(30-20)25(27,28)29/h4-9,14,30H,10-12H2,1-3H3,(H,32,33)/p-1/t14-/m1/s1
InChIKeyOTBSSCZHUQBJQO-CQSZACIVSA-M
MW523.92 g/mol
LogP5.21
Rot. Bonds5

About (8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

(8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 22872751) has the molecular formula C25H23ClF3N2O5- and a molecular weight of 523.92 g/mol. Its IUPAC name is (8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Name(8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID22872751
Molecular FormulaC25H23ClF3N2O5-
Molecular Weight523.92 g/mol
Exact Mass523.13
IUPAC Name(8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1[nH]c(C(F)(F)F)c(C(=O)[O-])c21
InChIInChI=1S/C25H24ClF3N2O5/c1-24(2,3)36-23(34)31-11-14(10-26)17-15(31)9-16(35-12-13-7-5-4-6-8-13)20-18(17)19(22(32)33)21(30-20)25(27,28)29/h4-9,14,30H,10-12H2,1-3H3,(H,32,33)/p-1/t14-/m1/s1
InChIKeyOTBSSCZHUQBJQO-CQSZACIVSA-M
XLogP5.21
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carboxylate
CID 100942015
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
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)-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 (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 122213225
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)-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 N-[2-[1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 91056745
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 (8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of (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) is (8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for (8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for (8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1[nH]c(C(F)(F)F)c(C(=O)[O-])c21.
What is the InChIKey of (8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is OTBSSCZHUQBJQO-CQSZACIVSA-M. The full InChI is InChI=1S/C25H24ClF3N2O5/c1-24(2,3)36-23(34)31-11-14(10-26)17-15(31)9-16(35-12-13-7-5-4-6-8-13)20-18(17)19(22(32)33)21(30-20)25(27,28)29/h4-9,14,30H,10-12H2,1-3H3,(H,32,33)/p-1/t14-/m1/s1.
What are the key properties of (8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
(8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 523.92 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 22872751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).