tert-butyl 5-(4-methylanilino)indole-1-carboxylate

C20H22N2O2 — CID 131747950

IUPACtert-butyl 5-(4-methylanilino)indole-1-carboxylate
SMILESCc1ccc(Nc2ccc3c(ccn3C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C20H22N2O2/c1-14-5-7-16(8-6-14)21-17-9-10-18-15(13-17)11-12-22(18)19(23)24-20(2,3)4/h5-13,21H,1-4H3
InChIKeyBMFVACYTKOEUJV-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.48
Rot. Bonds2

About tert-butyl 5-(4-methylanilino)indole-1-carboxylate

tert-butyl 5-(4-methylanilino)indole-1-carboxylate (PubChem CID 131747950) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 5-(4-methylanilino)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-methylanilino)indole-1-carboxylate
PubChem CID131747950
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 5-(4-methylanilino)indole-1-carboxylate
SMILESCc1ccc(Nc2ccc3c(ccn3C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C20H22N2O2/c1-14-5-7-16(8-6-14)21-17-9-10-18-15(13-17)11-12-22(18)19(23)24-20(2,3)4/h5-13,21H,1-4H3
InChIKeyBMFVACYTKOEUJV-UHFFFAOYSA-N
XLogP5.48
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-anilinoindole-1-carboxylate
CID 121362687
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid
CID 71021217
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 5-carbamothioylindole-1-carboxylate
CID 76846579
tert-butyl 6-bromo-5-methylindole-1-carboxylate
CID 172561503
(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium
CID 132555591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methylanilino)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-methylanilino)indole-1-carboxylate (CID 131747950) is tert-butyl 5-(4-methylanilino)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-methylanilino)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-methylanilino)indole-1-carboxylate is Cc1ccc(Nc2ccc3c(ccn3C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 5-(4-methylanilino)indole-1-carboxylate?
The InChIKey is BMFVACYTKOEUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-5-7-16(8-6-14)21-17-9-10-18-15(13-17)11-12-22(18)19(23)24-20(2,3)4/h5-13,21H,1-4H3.
What are the key properties of tert-butyl 5-(4-methylanilino)indole-1-carboxylate?
tert-butyl 5-(4-methylanilino)indole-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methylanilino)indole-1-carboxylate is sourced from PubChem (CID 131747950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).