tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate

C29H28N2O3 — CID 25190870

IUPACtert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NC(=O)c2ccccc2)C3)cc2ccccc21
InChIInChI=1S/C29H28N2O3/c1-29(2,3)34-28(33)31-25-12-8-7-11-21(25)18-26(31)22-14-13-20-16-24(17-23(20)15-22)30-27(32)19-9-5-4-6-10-19/h4-15,18,24H,16-17H2,1-3H3,(H,30,32)
InChIKeyYHKUJDFJHRPTPX-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.99
Rot. Bonds3

About tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate

tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate (PubChem CID 25190870) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate
PubChem CID25190870
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Nametert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NC(=O)c2ccccc2)C3)cc2ccccc21
InChIInChI=1S/C29H28N2O3/c1-29(2,3)34-28(33)31-25-12-8-7-11-21(25)18-26(31)22-14-13-20-16-24(17-23(20)15-22)30-27(32)19-9-5-4-6-10-19/h4-15,18,24H,16-17H2,1-3H3,(H,30,32)
InChIKeyYHKUJDFJHRPTPX-UHFFFAOYSA-N
XLogP5.99
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate (CID 25190870) is tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NC(=O)c2ccccc2)C3)cc2ccccc21.
What is the InChIKey of tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate?
The InChIKey is YHKUJDFJHRPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-29(2,3)34-28(33)31-25-12-8-7-11-21(25)18-26(31)22-14-13-20-16-24(17-23(20)15-22)30-27(32)19-9-5-4-6-10-19/h4-15,18,24H,16-17H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate?
tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate is sourced from PubChem (CID 25190870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).