trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium

C20H24N3O2+ — CID 87680579

IUPACtrimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium
SMILESC[N+](C)(C)Cc1c[nH]c2ccc(NC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C20H23N3O2/c1-23(2,3)13-16-12-21-19-10-9-17(11-18(16)19)22-20(24)25-14-15-7-5-4-6-8-15/h4-12,21H,13-14H2,1-3H3/p+1
InChIKeyXBIAZTZEDBPEFP-UHFFFAOYSA-O
MW338.43 g/mol
LogP4.12
Rot. Bonds5

About trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium

trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium (PubChem CID 87680579) has the molecular formula C20H24N3O2+ and a molecular weight of 338.43 g/mol. Its IUPAC name is trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium.

Molecular Properties

Compound Nametrimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium
PubChem CID87680579
Molecular FormulaC20H24N3O2+
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Nametrimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium
SMILESC[N+](C)(C)Cc1c[nH]c2ccc(NC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C20H23N3O2/c1-23(2,3)13-16-12-21-19-10-9-17(11-18(16)19)22-20(24)25-14-15-7-5-4-6-8-15/h4-12,21H,13-14H2,1-3H3/p+1
InChIKeyXBIAZTZEDBPEFP-UHFFFAOYSA-O
XLogP4.12
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid
CID 163199434
benzyl N-[2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]ethyl]carbamate
CID 14555103
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[2-[5-(propan-2-ylcarbamoyl)-1H-indol-3-yl]ethyl]carbamate
CID 131712085
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 2213502
benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 2213469
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium?
The IUPAC name of trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium (CID 87680579) is trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium.
What is the SMILES notation for trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium?
The canonical SMILES for trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium is C[N+](C)(C)Cc1c[nH]c2ccc(NC(=O)OCc3ccccc3)cc12.
What is the InChIKey of trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium?
The InChIKey is XBIAZTZEDBPEFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O2/c1-23(2,3)13-16-12-21-19-10-9-17(11-18(16)19)22-20(24)25-14-15-7-5-4-6-8-15/h4-12,21H,13-14H2,1-3H3/p+1.
What are the key properties of trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium?
trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium has a molecular weight of 338.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[5-(phenylmethoxycarbonylamino)-1H-indol-3-yl]methyl]azanium is sourced from PubChem (CID 87680579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).