tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate

C23H28N2O2 — CID 175116528

IUPACtert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
SMILESCc1cccc2c(CC(Cc3ccccc3)NC(=O)OC(C)(C)C)c[nH]c12
InChIInChI=1S/C23H28N2O2/c1-16-9-8-12-20-18(15-24-21(16)20)14-19(13-17-10-6-5-7-11-17)25-22(26)27-23(2,3)4/h5-12,15,19,24H,13-14H2,1-4H3,(H,25,26)
InChIKeyKBWMGFXBXOTZLO-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate (PubChem CID 175116528) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
PubChem CID175116528
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Nametert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
SMILESCc1cccc2c(CC(Cc3ccccc3)NC(=O)OC(C)(C)C)c[nH]c12
InChIInChI=1S/C23H28N2O2/c1-16-9-8-12-20-18(15-24-21(16)20)14-19(13-17-10-6-5-7-11-17)25-22(26)27-23(2,3)4/h5-12,15,19,24H,13-14H2,1-4H3,(H,25,26)
InChIKeyKBWMGFXBXOTZLO-UHFFFAOYSA-N
XLogP5.15
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(7-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737435
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
tert-butyl N-[(2R)-1-phenyl-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propan-2-yl]carbamate
CID 151101913
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
3-(7-amino-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166609288
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7010027
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]carbamic acid
CID 69442567

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate (CID 175116528) is tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate is Cc1cccc2c(CC(Cc3ccccc3)NC(=O)OC(C)(C)C)c[nH]c12.
What is the InChIKey of tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate?
The InChIKey is KBWMGFXBXOTZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-16-9-8-12-20-18(15-24-21(16)20)14-19(13-17-10-6-5-7-11-17)25-22(26)27-23(2,3)4/h5-12,15,19,24H,13-14H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate has a molecular weight of 364.49 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-methyl-1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 175116528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).