(7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole

C16H27FN2 — CID 167204505

IUPAC(7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCCN1CCCC1CC1=CN[C@H]2C(F)CC(C)CC12
InChIInChI=1S/C16H27FN2/c1-3-19-6-4-5-13(19)9-12-10-18-16-14(12)7-11(2)8-15(16)17/h10-11,13-16,18H,3-9H2,1-2H3/t11?,13?,14?,15?,16-/m1/s1
InChIKeyQIKCWYVXUQMACC-ODEZGWRHSA-N
MW266.40 g/mol
LogP3.10
Rot. Bonds3

About (7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole

(7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 167204505) has the molecular formula C16H27FN2 and a molecular weight of 266.40 g/mol. Its IUPAC name is (7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name(7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID167204505
Molecular FormulaC16H27FN2
Molecular Weight266.40 g/mol
Exact Mass266.22
IUPAC Name(7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCCN1CCCC1CC1=CN[C@H]2C(F)CC(C)CC12
InChIInChI=1S/C16H27FN2/c1-3-19-6-4-5-13(19)9-12-10-18-16-14(12)7-11(2)8-15(16)17/h10-11,13-16,18H,3-9H2,1-2H3/t11?,13?,14?,15?,16-/m1/s1
InChIKeyQIKCWYVXUQMACC-ODEZGWRHSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of (7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 167204505) is (7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for (7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for (7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole is CCN1CCCC1CC1=CN[C@H]2C(F)CC(C)CC12.
What is the InChIKey of (7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is QIKCWYVXUQMACC-ODEZGWRHSA-N. The full InChI is InChI=1S/C16H27FN2/c1-3-19-6-4-5-13(19)9-12-10-18-16-14(12)7-11(2)8-15(16)17/h10-11,13-16,18H,3-9H2,1-2H3/t11?,13?,14?,15?,16-/m1/s1.
What are the key properties of (7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
(7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 266.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3-[(1-ethylpyrrolidin-2-yl)methyl]-7-fluoro-5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 167204505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).