hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate

C17H24N2O3 — CID 170376755

IUPAChexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate
SMILESCCCCCCOC(=O)Oc1nccc2[nH]cc(CCC)c12
InChIInChI=1S/C17H24N2O3/c1-3-5-6-7-11-21-17(20)22-16-15-13(8-4-2)12-19-14(15)9-10-18-16/h9-10,12,19H,3-8,11H2,1-2H3
InChIKeyATQYPJQPTKUATJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.61
Rot. Bonds8

About hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate

hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate (PubChem CID 170376755) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate.

Molecular Properties

Compound Namehexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate
PubChem CID170376755
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namehexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate
SMILESCCCCCCOC(=O)Oc1nccc2[nH]cc(CCC)c12
InChIInChI=1S/C17H24N2O3/c1-3-5-6-7-11-21-17(20)22-16-15-13(8-4-2)12-19-14(15)9-10-18-16/h9-10,12,19H,3-8,11H2,1-2H3
InChIKeyATQYPJQPTKUATJ-UHFFFAOYSA-N
XLogP4.61
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate
CID 170376753
hexyl (2-propylphenyl) carbonate
CID 67179757
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
(4-decylphenyl) heptyl carbonate
CID 118690290
(1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate
CID 135239670
heptyl [(2-oxo-1H-pyrimidin-6-yl)amino] carbonate
CID 130409232
(4-aminophenyl) decyl carbonate
CID 139745082
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
heptyl octyl carbonate
CID 21498015

Frequently Asked Questions

What is the IUPAC name of hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate?
The IUPAC name of hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate (CID 170376755) is hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate.
What is the SMILES notation for hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate?
The canonical SMILES for hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate is CCCCCCOC(=O)Oc1nccc2[nH]cc(CCC)c12.
What is the InChIKey of hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate?
The InChIKey is ATQYPJQPTKUATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-5-6-7-11-21-17(20)22-16-15-13(8-4-2)12-19-14(15)9-10-18-16/h9-10,12,19H,3-8,11H2,1-2H3.
What are the key properties of hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate?
hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate has a molecular weight of 304.39 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate is sourced from PubChem (CID 170376755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).