ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate

C41H41ClF3N5O8S — CID 142591112

IUPACethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3c(CN(CCC(F)(F)CO)S(=O)(=O)c4ccccc4[N+](=O)[O-])nn(C)c3CC)c(Cl)ccc2c1CCCOc1cccc2cc(F)ccc12
InChIInChI=1S/C41H41ClF3N5O8S/c1-4-32-37(31(47-48(32)3)23-49(20-19-41(44,45)24-51)59(55,56)35-14-7-6-12-33(35)50(53)54)36-30(42)18-17-29-28(39(46-38(29)36)40(52)57-5-2)11-9-21-58-34-13-8-10-25-22-26(43)15-16-27(25)34/h6-8,10,12-18,22,46,51H,4-5,9,11,19-21,23-24H2,1-3H3
InChIKeyWIWNKZQZPDPPAO-UHFFFAOYSA-N
MW856.32 g/mol
LogP8.38
Rot. Bonds18

About ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate

ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate (PubChem CID 142591112) has the molecular formula C41H41ClF3N5O8S and a molecular weight of 856.32 g/mol. Its IUPAC name is ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
PubChem CID142591112
Molecular FormulaC41H41ClF3N5O8S
Molecular Weight856.32 g/mol
Exact Mass855.23
IUPAC Nameethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3c(CN(CCC(F)(F)CO)S(=O)(=O)c4ccccc4[N+](=O)[O-])nn(C)c3CC)c(Cl)ccc2c1CCCOc1cccc2cc(F)ccc12
InChIInChI=1S/C41H41ClF3N5O8S/c1-4-32-37(31(47-48(32)3)23-49(20-19-41(44,45)24-51)59(55,56)35-14-7-6-12-33(35)50(53)54)36-30(42)18-17-29-28(39(46-38(29)36)40(52)57-5-2)11-9-21-58-34-13-8-10-25-22-26(43)15-16-27(25)34/h6-8,10,12-18,22,46,51H,4-5,9,11,19-21,23-24H2,1-3H3
InChIKeyWIWNKZQZPDPPAO-UHFFFAOYSA-N
XLogP8.38
TPSA169.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.32
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate (CID 142591112) is ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(CN(CCC(F)(F)CO)S(=O)(=O)c4ccccc4[N+](=O)[O-])nn(C)c3CC)c(Cl)ccc2c1CCCOc1cccc2cc(F)ccc12.
What is the InChIKey of ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?
The InChIKey is WIWNKZQZPDPPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClF3N5O8S/c1-4-32-37(31(47-48(32)3)23-49(20-19-41(44,45)24-51)59(55,56)35-14-7-6-12-33(35)50(53)54)36-30(42)18-17-29-28(39(46-38(29)36)40(52)57-5-2)11-9-21-58-34-13-8-10-25-22-26(43)15-16-27(25)34/h6-8,10,12-18,22,46,51H,4-5,9,11,19-21,23-24H2,1-3H3.
What are the key properties of ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?
ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate has a molecular weight of 856.32 g/mol, XLogP of 8.38, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 142591112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).