tert-butyl 4-(1H-indole-6-carbonylamino)benzoate

C20H20N2O3 — CID 68698623

IUPACtert-butyl 4-(1H-indole-6-carbonylamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C20H20N2O3/c1-20(2,3)25-19(24)14-6-8-16(9-7-14)22-18(23)15-5-4-13-10-11-21-17(13)12-15/h4-12,21H,1-3H3,(H,22,23)
InChIKeyCHTCPVCTBOXIDH-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl 4-(1H-indole-6-carbonylamino)benzoate

tert-butyl 4-(1H-indole-6-carbonylamino)benzoate (PubChem CID 68698623) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl 4-(1H-indole-6-carbonylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(1H-indole-6-carbonylamino)benzoate
PubChem CID68698623
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nametert-butyl 4-(1H-indole-6-carbonylamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C20H20N2O3/c1-20(2,3)25-19(24)14-6-8-16(9-7-14)22-18(23)15-5-4-13-10-11-21-17(13)12-15/h4-12,21H,1-3H3,(H,22,23)
InChIKeyCHTCPVCTBOXIDH-UHFFFAOYSA-N
XLogP4.38
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(1H-indole-6-carbonylamino)benzoate
CID 46460139
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
N-tert-butyl-1H-indole-6-carboxamide
CID 47299645
N-(3-fluoro-4-methoxyphenyl)-1H-indole-6-carboxamide
CID 60971449
N-[4-(4-methoxypiperidin-1-yl)phenyl]-1H-indole-6-carboxamide
CID 71809682
N-(3-methylsulfanylphenyl)-1H-indole-6-carboxamide
CID 39709233
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
N-[3-(dimethylcarbamoylamino)phenyl]-1H-indole-6-carboxamide
CID 167796814
N-(2-methyl-3H-benzimidazol-5-yl)-1H-indole-6-carboxamide
CID 110205491
N-[4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-1H-indole-6-carboxamide
CID 98182970
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1H-indole-6-carboxamide
CID 51087336
tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate
CID 68919681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1H-indole-6-carbonylamino)benzoate?
The IUPAC name of tert-butyl 4-(1H-indole-6-carbonylamino)benzoate (CID 68698623) is tert-butyl 4-(1H-indole-6-carbonylamino)benzoate.
What is the SMILES notation for tert-butyl 4-(1H-indole-6-carbonylamino)benzoate?
The canonical SMILES for tert-butyl 4-(1H-indole-6-carbonylamino)benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1.
What is the InChIKey of tert-butyl 4-(1H-indole-6-carbonylamino)benzoate?
The InChIKey is CHTCPVCTBOXIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-20(2,3)25-19(24)14-6-8-16(9-7-14)22-18(23)15-5-4-13-10-11-21-17(13)12-15/h4-12,21H,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-(1H-indole-6-carbonylamino)benzoate?
tert-butyl 4-(1H-indole-6-carbonylamino)benzoate has a molecular weight of 336.39 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1H-indole-6-carbonylamino)benzoate is sourced from PubChem (CID 68698623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).