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

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 Name3-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 CID161181626
Molecular FormulaC93H109BrN8O13
Molecular Weight1626.84 g/mol
Exact Mass1624.73
IUPAC Name3-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
XLogP20.64
TPSA242.44 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.84
LogP ≤ 520.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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'}

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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).