tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate

C16H24N4O2 — CID 107241138

IUPACtert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1c[nH]c2ncccc12
InChIInChI=1S/C16H24N4O2/c1-16(2,3)22-15(21)19-9-5-7-17-10-12-11-20-14-13(12)6-4-8-18-14/h4,6,8,11,17H,5,7,9-10H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyPBLYAASCINWKIY-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.57
Rot. Bonds6

About tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate

tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate (PubChem CID 107241138) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate
PubChem CID107241138
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Nametert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1c[nH]c2ncccc12
InChIInChI=1S/C16H24N4O2/c1-16(2,3)22-15(21)19-9-5-7-17-10-12-11-20-14-13(12)6-4-8-18-14/h4,6,8,11,17H,5,7,9-10H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyPBLYAASCINWKIY-UHFFFAOYSA-N
XLogP2.57
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.57
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-[2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propan-2-yl]carbamate
CID 107249875
N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide
CID 66414096
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
N-propyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)acetamide
CID 66414448
tert-butyl N-[2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]carbamate
CID 170832279
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide
CID 66416628
N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide
CID 114174786
tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate
CID 107241182
tert-butyl N-[3-[(3-methoxy-2-pyridinyl)amino]propyl]carbamate
CID 114518163
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66416266
tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate
CID 103821885

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate (CID 107241138) is tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNCc1c[nH]c2ncccc12.
What is the InChIKey of tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate?
The InChIKey is PBLYAASCINWKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-16(2,3)22-15(21)19-9-5-7-17-10-12-11-20-14-13(12)6-4-8-18-14/h4,6,8,11,17H,5,7,9-10H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate?
tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate has a molecular weight of 304.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate is sourced from PubChem (CID 107241138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).