2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol

C28H32N4O2 — CID 46862244

IUPAC2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol
SMILESCOC1CCc2c(Nc3ccc(NCCc4c[nH]c5c(C(C)(C)O)cccc45)cc3)ccnc21
InChIInChI=1S/C28H32N4O2/c1-28(2,33)23-6-4-5-21-18(17-31-26(21)23)13-15-29-19-7-9-20(10-8-19)32-24-14-16-30-27-22(24)11-12-25(27)34-3/h4-10,14,16-17,25,29,31,33H,11-13,15H2,1-3H3,(H,30,32)
InChIKeyAVAHNZJFZCONBH-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.82
Rot. Bonds8

About 2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol

2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol (PubChem CID 46862244) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol
PubChem CID46862244
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol
SMILESCOC1CCc2c(Nc3ccc(NCCc4c[nH]c5c(C(C)(C)O)cccc45)cc3)ccnc21
InChIInChI=1S/C28H32N4O2/c1-28(2,33)23-6-4-5-21-18(17-31-26(21)23)13-15-29-19-7-9-20(10-8-19)32-24-14-16-30-27-22(24)11-12-25(27)34-3/h4-10,14,16-17,25,29,31,33H,11-13,15H2,1-3H3,(H,30,32)
InChIKeyAVAHNZJFZCONBH-UHFFFAOYSA-N
XLogP5.82
TPSA82.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol (CID 46862244) is 2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol is COC1CCc2c(Nc3ccc(NCCc4c[nH]c5c(C(C)(C)O)cccc45)cc3)ccnc21.
What is the InChIKey of 2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol?
The InChIKey is AVAHNZJFZCONBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-28(2,33)23-6-4-5-21-18(17-31-26(21)23)13-15-29-19-7-9-20(10-8-19)32-24-14-16-30-27-22(24)11-12-25(27)34-3/h4-10,14,16-17,25,29,31,33H,11-13,15H2,1-3H3,(H,30,32).
What are the key properties of 2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol?
2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol has a molecular weight of 456.59 g/mol, XLogP of 5.82, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-[(7-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]anilino]ethyl]-1H-indol-7-yl]propan-2-ol is sourced from PubChem (CID 46862244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).