tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate

C23H28N2O3 — CID 122400359

IUPACtert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)cc1[C@@]1(C)C(C)=Nc2ccc(C)cc21
InChIInChI=1S/C23H28N2O3/c1-14-8-10-19-17(12-14)23(6,15(2)24-19)18-13-16(9-11-20(18)27-7)25-21(26)28-22(3,4)5/h8-13H,1-7H3,(H,25,26)/t23-/m0/s1
InChIKeyZKVSBCOHFWPGQC-QHCPKHFHSA-N
MW380.49 g/mol
LogP5.76
Rot. Bonds3

About tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate

tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate (PubChem CID 122400359) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate
PubChem CID122400359
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nametert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)cc1[C@@]1(C)C(C)=Nc2ccc(C)cc21
InChIInChI=1S/C23H28N2O3/c1-14-8-10-19-17(12-14)23(6,15(2)24-19)18-13-16(9-11-20(18)27-7)25-21(26)28-22(3,4)5/h8-13H,1-7H3,(H,25,26)/t23-/m0/s1
InChIKeyZKVSBCOHFWPGQC-QHCPKHFHSA-N
XLogP5.76
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 172907732
tert-butyl N-[4-[(2-methoxy-5-methylphenyl)methyl-methylcarbamoyl]phenyl]carbamate
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tert-butyl N-[4-methoxy-3-[(2R,3S)-2,3,7-trimethyl-1,2-dihydroindol-3-yl]phenyl]carbamate
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tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate (CID 122400359) is tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate is COc1ccc(NC(=O)OC(C)(C)C)cc1[C@@]1(C)C(C)=Nc2ccc(C)cc21.
What is the InChIKey of tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate?
The InChIKey is ZKVSBCOHFWPGQC-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-14-8-10-19-17(12-14)23(6,15(2)24-19)18-13-16(9-11-20(18)27-7)25-21(26)28-22(3,4)5/h8-13H,1-7H3,(H,25,26)/t23-/m0/s1.
What are the key properties of tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate?
tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate has a molecular weight of 380.49 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methoxy-3-[(3S)-2,3,5-trimethylindol-3-yl]phenyl]carbamate is sourced from PubChem (CID 122400359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).