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

C16H23N3O3 — CID 170376753

IUPAC[3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate
SMILESCCCCCCOC(=O)Oc1cncc2[nH]cc(CCN)c12
InChIInChI=1S/C16H23N3O3/c1-2-3-4-5-8-21-16(20)22-14-11-18-10-13-15(14)12(6-7-17)9-19-13/h9-11,19H,2-8,17H2,1H3
InChIKeyATQQIEPWJKIHFW-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.16
Rot. Bonds8

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

[3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate (PubChem CID 170376753) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is [3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate.

Molecular Properties

Compound Name[3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate
PubChem CID170376753
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name[3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate
SMILESCCCCCCOC(=O)Oc1cncc2[nH]cc(CCN)c12
InChIInChI=1S/C16H23N3O3/c1-2-3-4-5-8-21-16(20)22-14-11-18-10-13-15(14)12(6-7-17)9-19-13/h9-11,19H,2-8,17H2,1H3
InChIKeyATQQIEPWJKIHFW-UHFFFAOYSA-N
XLogP3.16
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl (3-propyl-1H-pyrrolo[3,2-c]pyridin-4-yl) carbonate
CID 170376755
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
hexyl (2-propylphenyl) carbonate
CID 67179757
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
butyl (2-decylphenyl) carbonate
CID 67182932
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
(4-aminophenyl) decyl carbonate
CID 139745082

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate?
The IUPAC name of [3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate (CID 170376753) is [3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate.
What is the SMILES notation for [3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate?
The canonical SMILES for [3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate is CCCCCCOC(=O)Oc1cncc2[nH]cc(CCN)c12.
What is the InChIKey of [3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate?
The InChIKey is ATQQIEPWJKIHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-2-3-4-5-8-21-16(20)22-14-11-18-10-13-15(14)12(6-7-17)9-19-13/h9-11,19H,2-8,17H2,1H3.
What are the key properties of [3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate?
[3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate has a molecular weight of 305.38 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate is sourced from PubChem (CID 170376753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).