tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate

C29H33N3O3 — CID 137367899

IUPACtert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1CCN3C(=O)OC(C)(C)C)cn2C1CCC(O)CC1
InChIInChI=1S/C29H33N3O3/c1-18-14-27-24(15-19(18)16-30)25(17-32(27)20-8-10-21(33)11-9-20)22-6-5-7-26-23(22)12-13-31(26)28(34)35-29(2,3)4/h5-7,14-15,17,20-21,33H,8-13H2,1-4H3
InChIKeySIQYGTFDNNPXEF-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.26
Rot. Bonds2

About tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate

tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 137367899) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID137367899
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Nametert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1CCN3C(=O)OC(C)(C)C)cn2C1CCC(O)CC1
InChIInChI=1S/C29H33N3O3/c1-18-14-27-24(15-19(18)16-30)25(17-32(27)20-8-10-21(33)11-9-20)22-6-5-7-26-23(22)12-13-31(26)28(34)35-29(2,3)4/h5-7,14-15,17,20-21,33H,8-13H2,1-4H3
InChIKeySIQYGTFDNNPXEF-UHFFFAOYSA-N
XLogP6.26
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate (CID 137367899) is tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate is Cc1cc2c(cc1C#N)c(-c1cccc3c1CCN3C(=O)OC(C)(C)C)cn2C1CCC(O)CC1.
What is the InChIKey of tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is SIQYGTFDNNPXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-18-14-27-24(15-19(18)16-30)25(17-32(27)20-8-10-21(33)11-9-20)22-6-5-7-26-23(22)12-13-31(26)28(34)35-29(2,3)4/h5-7,14-15,17,20-21,33H,8-13H2,1-4H3.
What are the key properties of tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 137367899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).