methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C32H35BrN4O9 — CID 10394967

IUPACmethyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)[C@]1(C)Nc2c(OC(=O)N3CCCCC3)cc3c(c2C1=O)[C@H](CBr)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1
InChIInChI=1S/C32H35BrN4O9/c1-32(30(40)45-5)28(38)23-22-17(14-33)15-37(19(22)13-20(25(23)35-32)46-31(41)36-9-7-6-8-10-36)29(39)18-11-16-12-21(42-2)26(43-3)27(44-4)24(16)34-18/h11-13,17,34-35H,6-10,14-15H2,1-5H3/t17-,32-/m1/s1
InChIKeyPNLRCOJROTWFSJ-HYJWCJBQSA-N
MW699.55 g/mol
LogP4.86
Rot. Bonds7

About methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 10394967) has the molecular formula C32H35BrN4O9 and a molecular weight of 699.55 g/mol. Its IUPAC name is methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID10394967
Molecular FormulaC32H35BrN4O9
Molecular Weight699.55 g/mol
Exact Mass698.16
IUPAC Namemethyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)[C@]1(C)Nc2c(OC(=O)N3CCCCC3)cc3c(c2C1=O)[C@H](CBr)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1
InChIInChI=1S/C32H35BrN4O9/c1-32(30(40)45-5)28(38)23-22-17(14-33)15-37(19(22)13-20(25(23)35-32)46-31(41)36-9-7-6-8-10-36)29(39)18-11-16-12-21(42-2)26(43-3)27(44-4)24(16)34-18/h11-13,17,34-35H,6-10,14-15H2,1-5H3/t17-,32-/m1/s1
InChIKeyPNLRCOJROTWFSJ-HYJWCJBQSA-N
XLogP4.86
TPSA148.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate with MolForge

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Related Compounds

methyl 4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 14652904
methyl (2R,8S)-8-bromo-4-(dimethylcarbamoyloxy)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
CID 10746910
methyl (2R,8S)-8-bromo-2-methyl-1-oxo-4-phosphonooxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
CID 15508294
methyl (1R,2R,8S)-8-(bromomethyl)-1,4-dihydroxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
CID 3076084
[8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 10746552
[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 170391443
S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate
CID 10509372
[(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 138716539
[8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride
CID 10699235
methyl (8S)-8-ethyl-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 71001695
S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate
CID 10581268
2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate
CID 54753792

Frequently Asked Questions

What is the IUPAC name of methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 10394967) is methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COC(=O)[C@]1(C)Nc2c(OC(=O)N3CCCCC3)cc3c(c2C1=O)[C@H](CBr)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1.
What is the InChIKey of methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is PNLRCOJROTWFSJ-HYJWCJBQSA-N. The full InChI is InChI=1S/C32H35BrN4O9/c1-32(30(40)45-5)28(38)23-22-17(14-33)15-37(19(22)13-20(25(23)35-32)46-31(41)36-9-7-6-8-10-36)29(39)18-11-16-12-21(42-2)26(43-3)27(44-4)24(16)34-18/h11-13,17,34-35H,6-10,14-15H2,1-5H3/t17-,32-/m1/s1.
What are the key properties of methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 699.55 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 10394967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).