tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate

C26H43N3O3 — CID 174520925

IUPACtert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate
SMILESCCCCCCCCCC(C)(C)C(=O)Nc1cc2c(c(NC(=O)OC(C)(C)C)c1)NCC2
InChIInChI=1S/C26H43N3O3/c1-7-8-9-10-11-12-13-15-26(5,6)23(30)28-20-17-19-14-16-27-22(19)21(18-20)29-24(31)32-25(2,3)4/h17-18,27H,7-16H2,1-6H3,(H,28,30)(H,29,31)
InChIKeyNLCDAXFVJRCZGF-UHFFFAOYSA-N
MW445.65 g/mol
LogP7.11
Rot. Bonds11

About tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate

tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate (PubChem CID 174520925) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate
PubChem CID174520925
Molecular FormulaC26H43N3O3
Molecular Weight445.65 g/mol
Exact Mass445.33
IUPAC Nametert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate
SMILESCCCCCCCCCC(C)(C)C(=O)Nc1cc2c(c(NC(=O)OC(C)(C)C)c1)NCC2
InChIInChI=1S/C26H43N3O3/c1-7-8-9-10-11-12-13-15-26(5,6)23(30)28-20-17-19-14-16-27-22(19)21(18-20)29-24(31)32-25(2,3)4/h17-18,27H,7-16H2,1-6H3,(H,28,30)(H,29,31)
InChIKeyNLCDAXFVJRCZGF-UHFFFAOYSA-N
XLogP7.11
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine
CID 174520924
tert-butyl N-(7-methyl-2,3-dihydro-1H-indol-5-yl)carbamate
CID 117274564
tert-butyl N-(5-chloro-2,3-dihydro-1H-indol-6-yl)carbamate
CID 117110659
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
tert-butyl N-(11,17,23-triamino-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)carbamate
CID 10605629
N-[4,6-dimethyl-7-(propylsulfonylamino)-2,3-dihydro-1H-indol-5-yl]-2,2-dimethylundecanamide
CID 10367852
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[6-(ethoxycarbonylamino)-1H-indol-4-yl]carbamate
CID 170985086
2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)octadecanamide
CID 14276081
tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate
CID 70093346
tert-butyl N-(5-hexylthiophen-3-yl)carbamate
CID 114749403

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate (CID 174520925) is tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate is CCCCCCCCCC(C)(C)C(=O)Nc1cc2c(c(NC(=O)OC(C)(C)C)c1)NCC2.
What is the InChIKey of tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate?
The InChIKey is NLCDAXFVJRCZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O3/c1-7-8-9-10-11-12-13-15-26(5,6)23(30)28-20-17-19-14-16-27-22(19)21(18-20)29-24(31)32-25(2,3)4/h17-18,27H,7-16H2,1-6H3,(H,28,30)(H,29,31).
What are the key properties of tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate?
tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate has a molecular weight of 445.65 g/mol, XLogP of 7.11, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate is sourced from PubChem (CID 174520925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).