ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

C41H50ClN5O6S — CID 142591612

IUPACethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3c(CN(CCCN4CCCC4=O)S(=O)(=O)CCCCl)nn(C)c3CC)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C41H50ClN5O6S/c1-4-35-38(34(44-45(35)3)28-47(54(50,51)27-12-22-42)25-13-24-46-23-10-21-37(46)48)33-18-9-17-31-32(40(43-39(31)33)41(49)52-5-2)19-11-26-53-36-20-8-15-29-14-6-7-16-30(29)36/h6-9,14-18,20,43H,4-5,10-13,19,21-28H2,1-3H3
InChIKeyAHNIHJHSPMXVCA-UHFFFAOYSA-N
MW776.40 g/mol
LogP7.25
Rot. Bonds19

About ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 142591612) has the molecular formula C41H50ClN5O6S and a molecular weight of 776.40 g/mol. Its IUPAC name is ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
PubChem CID142591612
Molecular FormulaC41H50ClN5O6S
Molecular Weight776.40 g/mol
Exact Mass775.32
IUPAC Nameethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3c(CN(CCCN4CCCC4=O)S(=O)(=O)CCCCl)nn(C)c3CC)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C41H50ClN5O6S/c1-4-35-38(34(44-45(35)3)28-47(54(50,51)27-12-22-42)25-13-24-46-23-10-21-37(46)48)33-18-9-17-31-32(40(43-39(31)33)41(49)52-5-2)19-11-26-53-36-20-8-15-29-14-6-7-16-30(29)36/h6-9,14-18,20,43H,4-5,10-13,19,21-28H2,1-3H3
InChIKeyAHNIHJHSPMXVCA-UHFFFAOYSA-N
XLogP7.25
TPSA126.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.40
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate with MolForge

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Related Compounds

7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
CID 135397733
7-(1,5-dimethyl-3-(phenoxymethyl)-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 68941543
7-(1,3-Dimethyl-5-((4-(4-(methylsulfonyl)piperazin-1-YL)phenoxy)methyl)-1H-pyrazol-4-YL)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 118734957
7-[5-[[4-(4-Ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 118734958
7-[1,3-Dimethyl-5-[[4-(4-propylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 118734959
3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid
CID 49830849
US11401278, Example 25
CID 142591560
US11401278, Example 19
CID 142591575
US11401278, Example 56
CID 142591636
US11401278, Example 53
CID 142591645
US11401278, Example 72
CID 142591651
US11401278, Example 59
CID 142591656

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 142591612) is ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(CN(CCCN4CCCC4=O)S(=O)(=O)CCCCl)nn(C)c3CC)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The InChIKey is AHNIHJHSPMXVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClN5O6S/c1-4-35-38(34(44-45(35)3)28-47(54(50,51)27-12-22-42)25-13-24-46-23-10-21-37(46)48)33-18-9-17-31-32(40(43-39(31)33)41(49)52-5-2)19-11-26-53-36-20-8-15-29-14-6-7-16-30(29)36/h6-9,14-18,20,43H,4-5,10-13,19,21-28H2,1-3H3.
What are the key properties of ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 776.40 g/mol, XLogP of 7.25, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[[3-chloropropylsulfonyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 142591612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).