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

C24H21ClN4O5 — CID 46887631

IUPACmethyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCNC(=O)c1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)cc2c1
InChIInChI=1S/C24H21ClN4O5/c1-26-22(31)11-3-4-15-12(5-11)6-16(27-15)23(32)29-10-13(9-25)20-14-7-17(24(33)34-2)28-21(14)19(30)8-18(20)29/h3-8,13,27-28,30H,9-10H2,1-2H3,(H,26,31)/t13-/m1/s1
InChIKeyJTAYDILWVBUBNW-CYBMUJFWSA-N
MW480.91 g/mol
LogP3.48
Rot. Bonds4

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

methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 46887631) has the molecular formula C24H21ClN4O5 and a molecular weight of 480.91 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(methylcarbamoyl)-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-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID46887631
Molecular FormulaC24H21ClN4O5
Molecular Weight480.91 g/mol
Exact Mass480.12
IUPAC Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCNC(=O)c1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)cc2c1
InChIInChI=1S/C24H21ClN4O5/c1-26-22(31)11-3-4-15-12(5-11)6-16(27-15)23(32)29-10-13(9-25)20-14-7-17(24(33)34-2)28-21(14)19(30)8-18(20)29/h3-8,13,27-28,30H,9-10H2,1-2H3,(H,26,31)/t13-/m1/s1
InChIKeyJTAYDILWVBUBNW-CYBMUJFWSA-N
XLogP3.48
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 ≤ 53.48
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)-8-(chloromethyl)-4-hydroxy-6-[5-(methylcarbamoyl)-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-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 46887631) is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(methylcarbamoyl)-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-[5-(methylcarbamoyl)-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-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is CNC(=O)c1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)cc2c1.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is JTAYDILWVBUBNW-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21ClN4O5/c1-26-22(31)11-3-4-15-12(5-11)6-16(27-15)23(32)29-10-13(9-25)20-14-7-17(24(33)34-2)28-21(14)19(30)8-18(20)29/h3-8,13,27-28,30H,9-10H2,1-2H3,(H,26,31)/t13-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 480.91 g/mol, XLogP of 3.48, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 46887631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).