ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

C40H50ClN5O6S — CID 142591687

About ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 142591687) has the molecular formula C40H50ClN5O6S and a molecular weight of 764.39 g/mol. Its IUPAC name is ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• PubChem CID: 142591687
• Molecular Formula: C40H50ClN5O6S
• Molecular Weight: 764.39 g/mol
• Exact Mass: 763.32
• IUPAC Name: ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(C(CCN4CCOCC4)N(C)S(=O)(=O)CCCCl)nn(C)c3C)cccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C40H50ClN5O6S/c1-5-51-40(47)38-32(17-10-24-52-35-18-8-13-29-12-6-7-14-30(29)35)31-15-9-16-33(37(31)42-38)36-28(2)44(3)43-39(36)34(19-21-46-22-25-50-26-23-46)45(4)53(48,49)27-11-20-41/h6-9,12-16,18,34,42H,5,10-11,17,19-27H2,1-4H3
• InChIKey: NASGACUAHOBFHM-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 118.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.39
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The IUPAC name of ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 142591687) is ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(C(CCN4CCOCC4)N(C)S(=O)(=O)CCCCl)nn(C)c3C)cccc2c1CCCOc1cccc2ccccc12.

What is the InChIKey of ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The InChIKey is NASGACUAHOBFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50ClN5O6S/c1-5-51-40(47)38-32(17-10-24-52-35-18-8-13-29-12-6-7-14-30(29)35)31-15-9-16-33(37(31)42-38)36-28(2)44(3)43-39(36)34(19-21-46-22-25-50-26-23-46)45(4)53(48,49)27-11-20-41/h6-9,12-16,18,34,42H,5,10-11,17,19-27H2,1-4H3.

What are the key properties of ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 764.39 g/mol, XLogP of 6.87, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 142591687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).