tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate

C18H27N3O2 — CID 107241393

IUPACtert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate
SMILESCc1c(CNCCNC(=O)OC(C)(C)C)n(C)c2ccccc12
InChIInChI=1S/C18H27N3O2/c1-13-14-8-6-7-9-15(14)21(5)16(13)12-19-10-11-20-17(22)23-18(2,3)4/h6-9,19H,10-12H2,1-5H3,(H,20,22)
InChIKeySKRIJEQSMNGGRC-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.10
Rot. Bonds5

About tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate (PubChem CID 107241393) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate
PubChem CID107241393
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate
SMILESCc1c(CNCCNC(=O)OC(C)(C)C)n(C)c2ccccc12
InChIInChI=1S/C18H27N3O2/c1-13-14-8-6-7-9-15(14)21(5)16(13)12-19-10-11-20-17(22)23-18(2,3)4/h6-9,19H,10-12H2,1-5H3,(H,20,22)
InChIKeySKRIJEQSMNGGRC-UHFFFAOYSA-N
XLogP3.10
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(1,3-dimethylindol-2-yl)methylamino]pentanamide
CID 106233704
N-[(1,3-dimethylindol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 107236223
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-[2-[(2-ethylphenyl)methylamino]ethyl]carbamate
CID 115644655
3-[[(1,3-dimethylindol-2-yl)methylamino]methyl]pentan-3-ol
CID 107235809
N-[(1,3-dimethylindol-2-yl)methyl]-1-phenylmethanamine
CID 107234543
3-butoxy-N-[(1,3-dimethylindol-2-yl)methyl]propan-1-amine
CID 107236210
3-[(1,3-dimethylindol-2-yl)methylamino]-3-methylbutanamide
CID 106095875
tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
CID 84551382
N-[(1,3-dimethylindol-2-yl)methyl]-2-morpholin-4-ylethanamine
CID 107234652
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate
CID 138461102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate (CID 107241393) is tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate is Cc1c(CNCCNC(=O)OC(C)(C)C)n(C)c2ccccc12.
What is the InChIKey of tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate?
The InChIKey is SKRIJEQSMNGGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13-14-8-6-7-9-15(14)21(5)16(13)12-19-10-11-20-17(22)23-18(2,3)4/h6-9,19H,10-12H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate has a molecular weight of 317.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 107241393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).