3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol

C26H25N3O3S — CID 15646682

IUPAC3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(O)cc23)CC1
InChIInChI=1S/C26H25N3O3S/c30-20-8-9-23-21(16-20)22(17-27-23)18-10-14-28(15-11-18)12-3-13-29-24-6-1-4-19-5-2-7-25(26(19)24)33(29,31)32/h1-2,4-10,16-17,27,30H,3,11-15H2
InChIKeyPXLJHRMPQADPTF-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.71
Rot. Bonds5

About 3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol

3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol (PubChem CID 15646682) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol
PubChem CID15646682
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(O)cc23)CC1
InChIInChI=1S/C26H25N3O3S/c30-20-8-9-23-21(16-20)22(17-27-23)18-10-14-28(15-11-18)12-3-13-29-24-6-1-4-19-5-2-7-25(26(19)24)33(29,31)32/h1-2,4-10,16-17,27,30H,3,11-15H2
InChIKeyPXLJHRMPQADPTF-UHFFFAOYSA-N
XLogP4.71
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol?
The IUPAC name of 3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol (CID 15646682) is 3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol.
What is the SMILES notation for 3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol?
The canonical SMILES for 3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol is O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(O)cc23)CC1.
What is the InChIKey of 3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol?
The InChIKey is PXLJHRMPQADPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c30-20-8-9-23-21(16-20)22(17-27-23)18-10-14-28(15-11-18)12-3-13-29-24-6-1-4-19-5-2-7-25(26(19)24)33(29,31)32/h1-2,4-10,16-17,27,30H,3,11-15H2.
What are the key properties of 3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol?
3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol has a molecular weight of 459.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol is sourced from PubChem (CID 15646682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).