(3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole

C16H23NO — CID 10105934

IUPAC(3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
SMILESCCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21
InChIInChI=1S/C16H23NO/c1-3-8-17-9-7-13-10-14-12(11-15(13)17)5-4-6-16(14)18-2/h4-6,13,15H,3,7-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyHDCVYYTWHHFQGS-HIFRSBDPSA-N
MW245.37 g/mol
LogP2.89
Rot. Bonds3

About (3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole

(3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole (PubChem CID 10105934) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole.

Molecular Properties

Compound Name(3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
PubChem CID10105934
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
SMILESCCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21
InChIInChI=1S/C16H23NO/c1-3-8-17-9-7-13-10-14-12(11-15(13)17)5-4-6-16(14)18-2/h4-6,13,15H,3,7-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyHDCVYYTWHHFQGS-HIFRSBDPSA-N
XLogP2.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
The IUPAC name of (3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole (CID 10105934) is (3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole.
What is the SMILES notation for (3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
The canonical SMILES for (3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole is CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21.
What is the InChIKey of (3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
The InChIKey is HDCVYYTWHHFQGS-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-8-17-9-7-13-10-14-12(11-15(13)17)5-4-6-16(14)18-2/h4-6,13,15H,3,7-11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
(3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole has a molecular weight of 245.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-5-methoxy-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole is sourced from PubChem (CID 10105934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).