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

C36H38ClN5O3S2 — CID 166143702

IUPAC3-[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
SMILESC/C=N/N1CCC/C1=C\c1c(Cl)ccc2c(CCCOc3cc(SCc4sc(CN)nc4C)cc4ccccc34)c(C(=O)O)n(C)c12
InChIInChI=1S/C36H38ClN5O3S2/c1-4-39-42-15-7-10-24(42)18-29-30(37)14-13-28-27(35(36(43)44)41(3)34(28)29)12-8-16-45-31-19-25(17-23-9-5-6-11-26(23)31)46-21-32-22(2)40-33(20-38)47-32/h4-6,9,11,13-14,17-19H,7-8,10,12,15-16,20-21,38H2,1-3H3,(H,43,44)/b24-18+,39-4+
InChIKeyISHXCXPBBJGBQT-HGWJONCQSA-N
MW688.32 g/mol
LogP8.65
Rot. Bonds12

About 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

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 (PubChem CID 166143702) has the molecular formula C36H38ClN5O3S2 and a molecular weight of 688.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166143702
Molecular FormulaC36H38ClN5O3S2
Molecular Weight688.32 g/mol
Exact Mass687.21
IUPAC Name3-[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
SMILESC/C=N/N1CCC/C1=C\c1c(Cl)ccc2c(CCCOc3cc(SCc4sc(CN)nc4C)cc4ccccc34)c(C(=O)O)n(C)c12
InChIInChI=1S/C36H38ClN5O3S2/c1-4-39-42-15-7-10-24(42)18-29-30(37)14-13-28-27(35(36(43)44)41(3)34(28)29)12-8-16-45-31-19-25(17-23-9-5-6-11-26(23)31)46-21-32-22(2)40-33(20-38)47-32/h4-6,9,11,13-14,17-19H,7-8,10,12,15-16,20-21,38H2,1-3H3,(H,43,44)/b24-18+,39-4+
InChIKeyISHXCXPBBJGBQT-HGWJONCQSA-N
XLogP8.65
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.32
LogP ≤ 58.65
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-[[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
6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid
CID 155122538
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
ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 167711911
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
3-(3-naphthalen-1-yloxypropyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid
CID 91754241
18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid
CID 142591207
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
ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate
CID 155775961
17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid
CID 142591313
4-methyl-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole-5-carboxylic acid
CID 82154141
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=N/N1CCC/C1=C\c1c(Cl)ccc2c(CCCOc3cc(SCc4sc(CN)nc4C)cc4ccccc34)c(C(=O)O)n(C)c12.
What is the InChIKey of 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?
The InChIKey is ISHXCXPBBJGBQT-HGWJONCQSA-N. The full InChI is InChI=1S/C36H38ClN5O3S2/c1-4-39-42-15-7-10-24(42)18-29-30(37)14-13-28-27(35(36(43)44)41(3)34(28)29)12-8-16-45-31-19-25(17-23-9-5-6-11-26(23)31)46-21-32-22(2)40-33(20-38)47-32/h4-6,9,11,13-14,17-19H,7-8,10,12,15-16,20-21,38H2,1-3H3,(H,43,44)/b24-18+,39-4+.
What are the key properties of 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?
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 has a molecular weight of 688.32 g/mol, XLogP of 8.65, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166143702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).