3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol

C25H27ClN2O2 — CID 123699049

IUPAC3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol
SMILESNC1=Nc2ccc(Cl)cc2C1(O)c1cccc2c1OC1CCCCC21C1CCCC1
InChIInChI=1S/C25H27ClN2O2/c26-16-11-12-20-19(14-16)25(29,23(27)28-20)18-9-5-8-17-22(18)30-21-10-3-4-13-24(17,21)15-6-1-2-7-15/h5,8-9,11-12,14-15,21,29H,1-4,6-7,10,13H2,(H2,27,28)
InChIKeyADIVUNZOMVNKRO-UHFFFAOYSA-N
MW422.96 g/mol
LogP5.34
Rot. Bonds2

About 3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol

3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol (PubChem CID 123699049) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol.

Molecular Properties

Compound Name3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol
PubChem CID123699049
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol
SMILESNC1=Nc2ccc(Cl)cc2C1(O)c1cccc2c1OC1CCCCC21C1CCCC1
InChIInChI=1S/C25H27ClN2O2/c26-16-11-12-20-19(14-16)25(29,23(27)28-20)18-9-5-8-17-22(18)30-21-10-3-4-13-24(17,21)15-6-1-2-7-15/h5,8-9,11-12,14-15,21,29H,1-4,6-7,10,13H2,(H2,27,28)
InChIKeyADIVUNZOMVNKRO-UHFFFAOYSA-N
XLogP5.34
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol with MolForge

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Related Compounds

2-amino-5-chloro-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)indol-3-ol
CID 123236132
2-amino-5-chloro-3-(1-methyl-2,3-dihydroindazol-7-yl)indol-3-ol
CID 123782858
2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-amine
CID 67947740
2-amino-5-chloro-3-(5-chloro-1-methyl-2,3-dihydroindazol-7-yl)indol-3-ol
CID 123879953
1-(3-chlorophenyl)-2-cyclohexylcyclohexan-1-amine
CID 63408511
4-(4-methyl-5a,6,7,8,9,10-hexahydrocyclohepta[b][1]benzofuran-10a-yl)phenol
CID 67100965
5-chloro-3-(2-cyclopropyloxy-5-fluorophenyl)-3-nitrosoindol-2-amine
CID 123406557
(2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol
CID 11065421
6-chloro-1-cyclopropyl-2,3-dihydroinden-1-ol
CID 58392268
methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate
CID 67904089
2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114973
(1R,4aS,8aR)-1-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 7336745

Frequently Asked Questions

What is the IUPAC name of 3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol?
The IUPAC name of 3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol (CID 123699049) is 3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol.
What is the SMILES notation for 3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol?
The canonical SMILES for 3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol is NC1=Nc2ccc(Cl)cc2C1(O)c1cccc2c1OC1CCCCC21C1CCCC1.
What is the InChIKey of 3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol?
The InChIKey is ADIVUNZOMVNKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c26-16-11-12-20-19(14-16)25(29,23(27)28-20)18-9-5-8-17-22(18)30-21-10-3-4-13-24(17,21)15-6-1-2-7-15/h5,8-9,11-12,14-15,21,29H,1-4,6-7,10,13H2,(H2,27,28).
What are the key properties of 3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol?
3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol has a molecular weight of 422.96 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9a-cyclopentyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-4-yl)-2-amino-5-chloroindol-3-ol is sourced from PubChem (CID 123699049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).