3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid

C36H38ClFN6O3S — CID 166143519

IUPAC3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid
SMILESC/C=N/N1CCC/C1=C\c1c(Cl)ccc2c(CCCOc3cc(SCc4cc(CN)nn4C)cc4cc(F)ccc34)c(C(=O)O)n(C)c12
InChIInChI=1S/C36H38ClFN6O3S/c1-4-40-44-13-5-7-25(44)18-31-32(37)12-11-30-29(35(36(45)46)42(2)34(30)31)8-6-14-47-33-19-27(16-22-15-23(38)9-10-28(22)33)48-21-26-17-24(20-39)41-43(26)3/h4,9-12,15-19H,5-8,13-14,20-21,39H2,1-3H3,(H,45,46)/b25-18+,40-4+
InChIKeyDFQSPSPENPDNTM-JNUIRFLZSA-N
MW689.26 g/mol
LogP7.76
Rot. Bonds12

About 3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid

3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid (PubChem CID 166143519) has the molecular formula C36H38ClFN6O3S and a molecular weight of 689.26 g/mol. Its IUPAC name is 3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid
PubChem CID166143519
Molecular FormulaC36H38ClFN6O3S
Molecular Weight689.26 g/mol
Exact Mass688.24
IUPAC Name3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid
SMILESC/C=N/N1CCC/C1=C\c1c(Cl)ccc2c(CCCOc3cc(SCc4cc(CN)nn4C)cc4cc(F)ccc34)c(C(=O)O)n(C)c12
InChIInChI=1S/C36H38ClFN6O3S/c1-4-40-44-13-5-7-25(44)18-31-32(37)12-11-30-29(35(36(45)46)42(2)34(30)31)8-6-14-47-33-19-27(16-22-15-23(38)9-10-28(22)33)48-21-26-17-24(20-39)41-43(26)3/h4,9-12,15-19H,5-8,13-14,20-21,39H2,1-3H3,(H,45,46)/b25-18+,40-4+
InChIKeyDFQSPSPENPDNTM-JNUIRFLZSA-N
XLogP7.76
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.26
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]naphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid
CID 166143702
methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate
CID 167684089
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid
CID 171788604
19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591246
ethyl 7-[3-[[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylpyrazol-3-yl]methyl-cyclopropylamino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate
CID 155776006
19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591668
ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate
CID 155776031
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 175590107
methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methylsulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate
CID 162533101
19-chloro-8-cyclopropyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 155123850
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylbutyl)-7-[(2Z,4E)-3,5,6-trimethylhepta-2,4-dien-4-yl]indole-2-carboxylic acid
CID 171789026
methyl 6-chloro-7-[4-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-3-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-5-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 162363584

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid (CID 166143519) is 3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid is C/C=N/N1CCC/C1=C\c1c(Cl)ccc2c(CCCOc3cc(SCc4cc(CN)nn4C)cc4cc(F)ccc34)c(C(=O)O)n(C)c12.
What is the InChIKey of 3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid?
The InChIKey is DFQSPSPENPDNTM-JNUIRFLZSA-N. The full InChI is InChI=1S/C36H38ClFN6O3S/c1-4-40-44-13-5-7-25(44)18-31-32(37)12-11-30-29(35(36(45)46)42(2)34(30)31)8-6-14-47-33-19-27(16-22-15-23(38)9-10-28(22)33)48-21-26-17-24(20-39)41-43(26)3/h4,9-12,15-19H,5-8,13-14,20-21,39H2,1-3H3,(H,45,46)/b25-18+,40-4+.
What are the key properties of 3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid?
3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid has a molecular weight of 689.26 g/mol, XLogP of 7.76, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[3-(aminomethyl)-1-methylpyrazol-5-yl]methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-6-chloro-7-[(E)-[1-[(E)-ethylideneamino]pyrrolidin-2-ylidene]methyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 166143519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).