5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole

C16H21ClN2O — CID 99931248

IUPAC5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole
SMILESCOC[C@H]1CCN(Cc2[nH]c3ccc(Cl)cc3c2C)C1
InChIInChI=1S/C16H21ClN2O/c1-11-14-7-13(17)3-4-15(14)18-16(11)9-19-6-5-12(8-19)10-20-2/h3-4,7,12,18H,5-6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyINGUVOILEFOGRI-LBPRGKRZSA-N
MW292.81 g/mol
LogP3.60
Rot. Bonds4

About 5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole

5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole (PubChem CID 99931248) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole.

Molecular Properties

Compound Name5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole
PubChem CID99931248
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole
SMILESCOC[C@H]1CCN(Cc2[nH]c3ccc(Cl)cc3c2C)C1
InChIInChI=1S/C16H21ClN2O/c1-11-14-7-13(17)3-4-15(14)18-16(11)9-19-6-5-12(8-19)10-20-2/h3-4,7,12,18H,5-6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyINGUVOILEFOGRI-LBPRGKRZSA-N
XLogP3.60
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole?
The IUPAC name of 5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole (CID 99931248) is 5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole.
What is the SMILES notation for 5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole?
The canonical SMILES for 5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole is COC[C@H]1CCN(Cc2[nH]c3ccc(Cl)cc3c2C)C1.
What is the InChIKey of 5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole?
The InChIKey is INGUVOILEFOGRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-11-14-7-13(17)3-4-15(14)18-16(11)9-19-6-5-12(8-19)10-20-2/h3-4,7,12,18H,5-6,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole?
5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole has a molecular weight of 292.81 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole is sourced from PubChem (CID 99931248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).