(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine

C23H28FN3 — CID 126962003

IUPAC(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
SMILESCc1cccc(F)c1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1
InChIInChI=1S/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/m1/s1
InChIKeyMJNFUMWCOKCILM-OFNKIYASSA-N
MW365.50 g/mol
LogP4.16
Rot. Bonds4

About (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine

(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine (PubChem CID 126962003) has the molecular formula C23H28FN3 and a molecular weight of 365.50 g/mol. Its IUPAC name is (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
PubChem CID126962003
Molecular FormulaC23H28FN3
Molecular Weight365.50 g/mol
Exact Mass365.23
IUPAC Name(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
SMILESCc1cccc(F)c1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1
InChIInChI=1S/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/m1/s1
InChIKeyMJNFUMWCOKCILM-OFNKIYASSA-N
XLogP4.16
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine (CID 126962003) is (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine is Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1.
What is the InChIKey of (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine?
The InChIKey is MJNFUMWCOKCILM-OFNKIYASSA-N. The full InChI is InChI=1S/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/m1/s1.
What are the key properties of (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine?
(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine has a molecular weight of 365.50 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine is sourced from PubChem (CID 126962003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).