tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

C53H62N4O5 — CID 69345077

IUPACtert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1.CN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C28H33N3O3.C25H29NO2/c1-29-14-16-30(17-15-29)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21;1-25(2,3)28-24(27)19-14-15-20-21(16-19)26-23(18-12-8-5-9-13-18)22(20)17-10-6-4-7-11-17/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34);5,8-9,12-17,26H,4,6-7,10-11H2,1-3H3
InChIKeyQDBFPIYIMBVNDH-UHFFFAOYSA-N
MW835.10 g/mol
LogP11.67
Rot. Bonds8

About tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 69345077) has the molecular formula C53H62N4O5 and a molecular weight of 835.10 g/mol. Its IUPAC name is tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID69345077
Molecular FormulaC53H62N4O5
Molecular Weight835.10 g/mol
Exact Mass834.47
IUPAC Nametert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1.CN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C28H33N3O3.C25H29NO2/c1-29-14-16-30(17-15-29)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21;1-25(2,3)28-24(27)19-14-15-20-21(16-19)26-23(18-12-8-5-9-13-18)22(20)17-10-6-4-7-11-17/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34);5,8-9,12-17,26H,4,6-7,10-11H2,1-3H3
InChIKeyQDBFPIYIMBVNDH-UHFFFAOYSA-N
XLogP11.67
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.10
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 69345077) is tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is CC(C)(C)OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1.CN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is QDBFPIYIMBVNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3.C25H29NO2/c1-29-14-16-30(17-15-29)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21;1-25(2,3)28-24(27)19-14-15-20-21(16-19)26-23(18-12-8-5-9-13-18)22(20)17-10-6-4-7-11-17/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34);5,8-9,12-17,26H,4,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 835.10 g/mol, XLogP of 11.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylate;3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 69345077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).