1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol

C20H19ClN2O — CID 135903015

IUPAC1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol
SMILESOc1c(C2=NCCCCC2)c2ccccc2n1-c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O/c21-14-7-6-8-15(13-14)23-18-11-4-3-9-16(18)19(20(23)24)17-10-2-1-5-12-22-17/h3-4,6-9,11,13,24H,1-2,5,10,12H2
InChIKeyWEGJBUBPNAZGKG-UHFFFAOYSA-N
MW338.84 g/mol
LogP5.35
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol

1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol (PubChem CID 135903015) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol
PubChem CID135903015
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol
SMILESOc1c(C2=NCCCCC2)c2ccccc2n1-c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O/c21-14-7-6-8-15(13-14)23-18-11-4-3-9-16(18)19(20(23)24)17-10-2-1-5-12-22-17/h3-4,6-9,11,13,24H,1-2,5,10,12H2
InChIKeyWEGJBUBPNAZGKG-UHFFFAOYSA-N
XLogP5.35
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.84
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol?
The IUPAC name of 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol (CID 135903015) is 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol is Oc1c(C2=NCCCCC2)c2ccccc2n1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol?
The InChIKey is WEGJBUBPNAZGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c21-14-7-6-8-15(13-14)23-18-11-4-3-9-16(18)19(20(23)24)17-10-2-1-5-12-22-17/h3-4,6-9,11,13,24H,1-2,5,10,12H2.
What are the key properties of 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol?
1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol has a molecular weight of 338.84 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol is sourced from PubChem (CID 135903015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).