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

C29H58N6O3 — CID 174520924

IUPACtert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine
SMILESCCCCCCCCCC(C)(C)C(=O)Nc1cc2c(c(NC(=O)OC(C)(C)C)c1)NCC2.CN.CN.CN
InChIInChI=1S/C26H43N3O3.3CH5N/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;3*1-2/h17-18,27H,7-16H2,1-6H3,(H,28,30)(H,29,31);3*2H2,1H3
InChIKeyVYNCVDMGQANUKS-UHFFFAOYSA-N
MW538.82 g/mol
LogP5.83
Rot. Bonds11

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

tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine (PubChem CID 174520924) has the molecular formula C29H58N6O3 and a molecular weight of 538.82 g/mol. Its IUPAC name is tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine.

Molecular Properties

Compound Nametert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine
PubChem CID174520924
Molecular FormulaC29H58N6O3
Molecular Weight538.82 g/mol
Exact Mass538.46
IUPAC Nametert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine
SMILESCCCCCCCCCC(C)(C)C(=O)Nc1cc2c(c(NC(=O)OC(C)(C)C)c1)NCC2.CN.CN.CN
InChIInChI=1S/C26H43N3O3.3CH5N/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;3*1-2/h17-18,27H,7-16H2,1-6H3,(H,28,30)(H,29,31);3*2H2,1H3
InChIKeyVYNCVDMGQANUKS-UHFFFAOYSA-N
XLogP5.83
TPSA157.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 55.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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
CID 174520925
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-(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
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
tert-butyl N-[6-(ethoxycarbonylamino)-1H-indol-4-yl]carbamate
CID 170985086
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
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
5-decyl-3-[[5-decyl-2-(2-methoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2-(2-methoxyethyl)benzoic acid
CID 15384420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine?
The IUPAC name of tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine (CID 174520924) is tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine.
What is the SMILES notation for tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine?
The canonical SMILES for tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine is CCCCCCCCCC(C)(C)C(=O)Nc1cc2c(c(NC(=O)OC(C)(C)C)c1)NCC2.CN.CN.CN.
What is the InChIKey of tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine?
The InChIKey is VYNCVDMGQANUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O3.3CH5N/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;3*1-2/h17-18,27H,7-16H2,1-6H3,(H,28,30)(H,29,31);3*2H2,1H3.
What are the key properties of tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine?
tert-butyl N-[5-(2,2-dimethylundecanoylamino)-2,3-dihydro-1H-indol-7-yl]carbamate;methanamine has a molecular weight of 538.82 g/mol, XLogP of 5.83, 11 rotatable bonds, 6 hydrogen bond donors, and 7 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;methanamine is sourced from PubChem (CID 174520924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).