methyl 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C25H24N4O9 — CID 10577983

IUPACmethyl 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc([N+](=O)[O-])c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)CC3CO
InChIInChI=1S/C25H24N4O9/c1-35-18-6-11-5-14(26-20(11)23(37-3)22(18)36-2)24(31)28-9-12(10-30)19-13-7-15(25(32)38-4)27-21(13)17(29(33)34)8-16(19)28/h5-8,12,26-27,30H,9-10H2,1-4H3
InChIKeyALBYZHPKGIWYMA-UHFFFAOYSA-N
MW524.49 g/mol
LogP3.11
Rot. Bonds7

About methyl 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

methyl 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 10577983) has the molecular formula C25H24N4O9 and a molecular weight of 524.49 g/mol. Its IUPAC name is methyl 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID10577983
Molecular FormulaC25H24N4O9
Molecular Weight524.49 g/mol
Exact Mass524.15
IUPAC Namemethyl 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc([N+](=O)[O-])c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)CC3CO
InChIInChI=1S/C25H24N4O9/c1-35-18-6-11-5-14(26-20(11)23(37-3)22(18)36-2)24(31)28-9-12(10-30)19-13-7-15(25(32)38-4)27-21(13)17(29(33)34)8-16(19)28/h5-8,12,26-27,30H,9-10H2,1-4H3
InChIKeyALBYZHPKGIWYMA-UHFFFAOYSA-N
XLogP3.11
TPSA169.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(hydroxymethyl)-4-nitro-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 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 10577983) is methyl 8-(hydroxymethyl)-4-nitro-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 8-(hydroxymethyl)-4-nitro-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 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COC(=O)c1cc2c3c(cc([N+](=O)[O-])c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)CC3CO.
What is the InChIKey of methyl 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is ALBYZHPKGIWYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O9/c1-35-18-6-11-5-14(26-20(11)23(37-3)22(18)36-2)24(31)28-9-12(10-30)19-13-7-15(25(32)38-4)27-21(13)17(29(33)34)8-16(19)28/h5-8,12,26-27,30H,9-10H2,1-4H3.
What are the key properties of methyl 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl 8-(hydroxymethyl)-4-nitro-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 524.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(hydroxymethyl)-4-nitro-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 10577983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).