N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride

C39H37ClN4O5 — CID 121362808

About N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride

N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride (PubChem CID 121362808) has the molecular formula C39H37ClN4O5 and a molecular weight of 677.20 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride
• PubChem CID: 121362808
• Molecular Formula: C39H37ClN4O5
• Molecular Weight: 677.20 g/mol
• Exact Mass: 676.25
• IUPAC Name: N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride
• SMILES: Cc1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(c2)CCN3C)cn1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1C)OCO2.Cl
• InChI: InChI=1S/C39H36N4O5.ClH/c1-24-17-29(38(45)43(30-8-11-32(44)12-9-30)31-10-13-34-27(18-31)14-15-40(34)3)22-41(24)35-20-37-36(47-23-48-37)19-33(35)39(46)42-21-28-7-5-4-6-26(28)16-25(42)2;/h4-13,17-20,22,25,44H,14-16,21,23H2,1-3H3;1H/t25-;/m1./s1
• InChIKey: MMCJYLJIMKIGAY-VQIWEWKSSA-N
• XLogP: 7.20
• TPSA: 87.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.20
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

The IUPAC name of N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride (CID 121362808) is N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride.

What is the SMILES notation for N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

The canonical SMILES for N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride is Cc1cc(C(=O)N(c2ccc(O)cc2)c2ccc3c(c2)CCN3C)cn1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1C)OCO2.Cl.

What is the InChIKey of N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

The InChIKey is MMCJYLJIMKIGAY-VQIWEWKSSA-N. The full InChI is InChI=1S/C39H36N4O5.ClH/c1-24-17-29(38(45)43(30-8-11-32(44)12-9-30)31-10-13-34-27(18-31)14-15-40(34)3)22-41(24)35-20-37-36(47-23-48-37)19-33(35)39(46)42-21-28-7-5-4-6-26(28)16-25(42)2;/h4-13,17-20,22,25,44H,14-16,21,23H2,1-3H3;1H/t25-;/m1./s1.

What are the key properties of N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride has a molecular weight of 677.20 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-5-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)-1-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 121362808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).