5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol

C18H26ClNO — CID 18793008

IUPAC5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol
SMILESCCCN1CCC2(C)C1Cc1c(O)ccc(Cl)c1C2(C)C
InChIInChI=1S/C18H26ClNO/c1-5-9-20-10-8-18(4)15(20)11-12-14(21)7-6-13(19)16(12)17(18,2)3/h6-7,15,21H,5,8-11H2,1-4H3
InChIKeyINPRGRNVRIGNBD-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.37
Rot. Bonds2

About 5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol

5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol (PubChem CID 18793008) has the molecular formula C18H26ClNO and a molecular weight of 307.87 g/mol. Its IUPAC name is 5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol.

Molecular Properties

Compound Name5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol
PubChem CID18793008
Molecular FormulaC18H26ClNO
Molecular Weight307.87 g/mol
Exact Mass307.17
IUPAC Name5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol
SMILESCCCN1CCC2(C)C1Cc1c(O)ccc(Cl)c1C2(C)C
InChIInChI=1S/C18H26ClNO/c1-5-9-20-10-8-18(4)15(20)11-12-14(21)7-6-13(19)16(12)17(18,2)3/h6-7,15,21H,5,8-11H2,1-4H3
InChIKeyINPRGRNVRIGNBD-UHFFFAOYSA-N
XLogP4.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol?
The IUPAC name of 5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol (CID 18793008) is 5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol.
What is the SMILES notation for 5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol?
The canonical SMILES for 5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol is CCCN1CCC2(C)C1Cc1c(O)ccc(Cl)c1C2(C)C.
What is the InChIKey of 5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol?
The InChIKey is INPRGRNVRIGNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-5-9-20-10-8-18(4)15(20)11-12-14(21)7-6-13(19)16(12)17(18,2)3/h6-7,15,21H,5,8-11H2,1-4H3.
What are the key properties of 5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol?
5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol has a molecular weight of 307.87 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3a,4,4-trimethyl-1-propyl-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol is sourced from PubChem (CID 18793008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).