methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C22H18ClN3O4 — CID 46887695

IUPACmethyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2ccccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C22H18ClN3O4/c1-30-22(29)16-7-13-19-12(9-23)10-26(17(19)8-18(27)20(13)25-16)21(28)15-6-11-4-2-3-5-14(11)24-15/h2-8,12,24-25,27H,9-10H2,1H3/t12-/m1/s1
InChIKeyAGUBRDLXGBAWNI-GFCCVEGCSA-N
MW423.86 g/mol
LogP4.12
Rot. Bonds3

About methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 46887695) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID46887695
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2ccccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C22H18ClN3O4/c1-30-22(29)16-7-13-19-12(9-23)10-26(17(19)8-18(27)20(13)25-16)21(28)15-6-11-4-2-3-5-14(11)24-15/h2-8,12,24-25,27H,9-10H2,1H3/t12-/m1/s1
InChIKeyAGUBRDLXGBAWNI-GFCCVEGCSA-N
XLogP4.12
TPSA98.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 46887695) is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2ccccc2[nH]1)C[C@H]3CCl.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is AGUBRDLXGBAWNI-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c1-30-22(29)16-7-13-19-12(9-23)10-26(17(19)8-18(27)20(13)25-16)21(28)15-6-11-4-2-3-5-14(11)24-15/h2-8,12,24-25,27H,9-10H2,1H3/t12-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 423.86 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 46887695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).