3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate
C93H109BrN8O13 — CID 161181626
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate
SMILESC=C(OCC)c1c(C2CCCC2)c2ccc(C(=O)OC)cc2n1C.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(C(=O)/C=C/N(C)C)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(C(C)=O)n(C)c2c1.Cn1c(-c2ccn[nH]2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C21H26N2O3.C20H25NO3.C18H19N3O2.C18H21NO3.C16H18BrNO2/c1-22(2)12-11-18(24)20-19(14-7-5-6-8-14)16-10-9-15(21(25)26-4)13-17(16)23(20)3;1-5-24-13(2)19-18(14-8-6-7-9-14)16-11-10-15(20(22)23-4)12-17(16)21(19)3;1-21-15-10-12(18(22)23)6-7-13(15)16(11-4-2-3-5-11)17(21)14-8-9-19-20-14;1-11(20)17-16(12-6-4-5-7-12)14-9-8-13(18(21)22-3)10-15(14)19(17)2;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10/h9-14H,5-8H2,1-4H3;10-12,14H,2,5-9H2,1,3-4H3;6-11H,2-5H2,1H3,(H,19,20)(H,22,23);8-10,12H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3/b12-11+;;;;
InChIKeyUSNNSBRGHZXNGI-MOSUJMLHSA-N
MW1626.84 g/mol
LogP20.64
Rot. Bonds18
About 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate
3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate (PubChem CID 161181626) has the molecular formula C93H109BrN8O13 and a molecular weight of 1626.84 g/mol. Its IUPAC name is 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate.
Molecular Properties
| Compound Name | 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate |
|---|---|
| PubChem CID | 161181626 |
| Molecular Formula | C93H109BrN8O13 |
| Molecular Weight | 1626.84 g/mol |
| Exact Mass | 1624.73 |
| IUPAC Name | 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate |
| SMILES | C=C(OCC)c1c(C2CCCC2)c2ccc(C(=O)OC)cc2n1C.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(C(=O)/C=C/N(C)C)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(C(C)=O)n(C)c2c1.Cn1c(-c2ccn[nH]2)c(C2CCCC2)c2ccc(C(=O)O)cc21 |
| InChI | InChI=1S/C21H26N2O3.C20H25NO3.C18H19N3O2.C18H21NO3.C16H18BrNO2/c1-22(2)12-11-18(24)20-19(14-7-5-6-8-14)16-10-9-15(21(25)26-4)13-17(16)23(20)3;1-5-24-13(2)19-18(14-8-6-7-9-14)16-11-10-15(20(22)23-4)12-17(16)21(19)3;1-21-15-10-12(18(22)23)6-7-13(15)16(11-4-2-3-5-11)17(21)14-8-9-19-20-14;1-11(20)17-16(12-6-4-5-7-12)14-9-8-13(18(21)22-3)10-15(14)19(17)2;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10/h9-14H,5-8H2,1-4H3;10-12,14H,2,5-9H2,1,3-4H3;6-11H,2-5H2,1H3,(H,19,20)(H,22,23);8-10,12H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3/b12-11+;;;; |
| InChIKey | USNNSBRGHZXNGI-MOSUJMLHSA-N |
| XLogP | 20.64 |
| TPSA | 242.44 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1626.84 |
| LogP ≤ 5 | 20.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate?
The IUPAC name of 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate (CID 161181626) is 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate.
What is the SMILES notation for 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate?
The canonical SMILES for 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate is C=C(OCC)c1c(C2CCCC2)c2ccc(C(=O)OC)cc2n1C.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(C(=O)/C=C/N(C)C)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(C(C)=O)n(C)c2c1.Cn1c(-c2ccn[nH]2)c(C2CCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate?
The InChIKey is USNNSBRGHZXNGI-MOSUJMLHSA-N. The full InChI is InChI=1S/C21H26N2O3.C20H25NO3.C18H19N3O2.C18H21NO3.C16H18BrNO2/c1-22(2)12-11-18(24)20-19(14-7-5-6-8-14)16-10-9-15(21(25)26-4)13-17(16)23(20)3;1-5-24-13(2)19-18(14-8-6-7-9-14)16-11-10-15(20(22)23-4)12-17(16)21(19)3;1-21-15-10-12(18(22)23)6-7-13(15)16(11-4-2-3-5-11)17(21)14-8-9-19-20-14;1-11(20)17-16(12-6-4-5-7-12)14-9-8-13(18(21)22-3)10-15(14)19(17)2;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10/h9-14H,5-8H2,1-4H3;10-12,14H,2,5-9H2,1,3-4H3;6-11H,2-5H2,1H3,(H,19,20)(H,22,23);8-10,12H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3/b12-11+;;;;.
What are the key properties of 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate?
3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate has a molecular weight of 1626.84 g/mol, XLogP of 20.64, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-methyl-2-(1H-pyrazol-5-yl)indole-6-carboxylic acid;methyl 2-acetyl-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-[(E)-3-(dimethylamino)prop-2-enoyl]-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-2-(1-ethoxyethenyl)-1-methylindole-6-carboxylate is sourced from PubChem (CID 161181626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161181626 — identifiers, structure, computed properties (public domain)
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