tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

C25H32N4O3 — CID 52660341

IUPACtert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCc1[nH]c2ccc(C(=O)NCCCN(Cc3cccnc3)C(=O)OC(C)(C)C)cc2c1C
InChIInChI=1S/C25H32N4O3/c1-17-18(2)28-22-10-9-20(14-21(17)22)23(30)27-12-7-13-29(24(31)32-25(3,4)5)16-19-8-6-11-26-15-19/h6,8-11,14-15,28H,7,12-13,16H2,1-5H3,(H,27,30)
InChIKeySPBIGOKLQVNIAC-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.74
Rot. Bonds7

About tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 52660341) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID52660341
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Nametert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCc1[nH]c2ccc(C(=O)NCCCN(Cc3cccnc3)C(=O)OC(C)(C)C)cc2c1C
InChIInChI=1S/C25H32N4O3/c1-17-18(2)28-22-10-9-20(14-21(17)22)23(30)27-12-7-13-29(24(31)32-25(3,4)5)16-19-8-6-11-26-15-19/h6,8-11,14-15,28H,7,12-13,16H2,1-5H3,(H,27,30)
InChIKeySPBIGOKLQVNIAC-UHFFFAOYSA-N
XLogP4.74
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.74
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

tert-butyl N-[3-[(5-chloro-1H-indole-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528039
tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528038
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate
CID 55993050
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55912589
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
tert-butyl N-[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55813939
tert-butyl N-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55884737
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide
CID 110927276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (CID 52660341) is tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is Cc1[nH]c2ccc(C(=O)NCCCN(Cc3cccnc3)C(=O)OC(C)(C)C)cc2c1C.
What is the InChIKey of tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is SPBIGOKLQVNIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17-18(2)28-22-10-9-20(14-21(17)22)23(30)27-12-7-13-29(24(31)32-25(3,4)5)16-19-8-6-11-26-15-19/h6,8-11,14-15,28H,7,12-13,16H2,1-5H3,(H,27,30).
What are the key properties of tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 436.56 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 52660341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).