methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C24H21ClN4O5 — CID 46887738

IUPACmethyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(NC(C)=O)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C24H21ClN4O5/c1-11(30)26-14-3-4-16-12(5-14)6-17(27-16)23(32)29-10-13(9-25)21-15-7-18(24(33)34-2)28-22(15)20(31)8-19(21)29/h3-8,13,27-28,31H,9-10H2,1-2H3,(H,26,30)/t13-/m1/s1
InChIKeyPBSPFELMEIUJHI-CYBMUJFWSA-N
MW480.91 g/mol
LogP4.08
Rot. Bonds4

About methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 46887738) has the molecular formula C24H21ClN4O5 and a molecular weight of 480.91 g/mol. Its IUPAC name is methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID46887738
Molecular FormulaC24H21ClN4O5
Molecular Weight480.91 g/mol
Exact Mass480.12
IUPAC Namemethyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(NC(C)=O)ccc2[nH]1)C[C@H]3CCl
InChIInChI=1S/C24H21ClN4O5/c1-11(30)26-14-3-4-16-12(5-14)6-17(27-16)23(32)29-10-13(9-25)21-15-7-18(24(33)34-2)28-22(15)20(31)8-19(21)29/h3-8,13,27-28,31H,9-10H2,1-2H3,(H,26,30)/t13-/m1/s1
InChIKeyPBSPFELMEIUJHI-CYBMUJFWSA-N
XLogP4.08
TPSA127.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 46887738) is methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(NC(C)=O)ccc2[nH]1)C[C@H]3CCl.
What is the InChIKey of methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is PBSPFELMEIUJHI-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21ClN4O5/c1-11(30)26-14-3-4-16-12(5-14)6-17(27-16)23(32)29-10-13(9-25)21-15-7-18(24(33)34-2)28-22(15)20(31)8-19(21)29/h3-8,13,27-28,31H,9-10H2,1-2H3,(H,26,30)/t13-/m1/s1.
What are the key properties of methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 480.91 g/mol, XLogP of 4.08, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-6-(5-acetamido-1H-indole-2-carbonyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 46887738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).