4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol

C19H20ClNO — CID 11631034

IUPAC4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol
SMILESOc1ccc(C2CCCCC3c4cc(Cl)ccc4NC23)cc1
InChIInChI=1S/C19H20ClNO/c20-13-7-10-18-17(11-13)16-4-2-1-3-15(19(16)21-18)12-5-8-14(22)9-6-12/h5-11,15-16,19,21-22H,1-4H2
InChIKeyPXOBBLHDSVMCSU-UHFFFAOYSA-N
MW313.83 g/mol
LogP5.28
Rot. Bonds1

About 4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol

4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol (PubChem CID 11631034) has the molecular formula C19H20ClNO and a molecular weight of 313.83 g/mol. Its IUPAC name is 4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol.

Molecular Properties

Compound Name4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol
PubChem CID11631034
Molecular FormulaC19H20ClNO
Molecular Weight313.83 g/mol
Exact Mass313.12
IUPAC Name4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol
SMILESOc1ccc(C2CCCCC3c4cc(Cl)ccc4NC23)cc1
InChIInChI=1S/C19H20ClNO/c20-13-7-10-18-17(11-13)16-4-2-1-3-15(19(16)21-18)12-5-8-14(22)9-6-12/h5-11,15-16,19,21-22H,1-4H2
InChIKeyPXOBBLHDSVMCSU-UHFFFAOYSA-N
XLogP5.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.83
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol?
The IUPAC name of 4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol (CID 11631034) is 4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol.
What is the SMILES notation for 4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol?
The canonical SMILES for 4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol is Oc1ccc(C2CCCCC3c4cc(Cl)ccc4NC23)cc1.
What is the InChIKey of 4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol?
The InChIKey is PXOBBLHDSVMCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO/c20-13-7-10-18-17(11-13)16-4-2-1-3-15(19(16)21-18)12-5-8-14(22)9-6-12/h5-11,15-16,19,21-22H,1-4H2.
What are the key properties of 4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol?
4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol has a molecular weight of 313.83 g/mol, XLogP of 5.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indol-6-yl)phenol is sourced from PubChem (CID 11631034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).