2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one

C18H23ClFN3O3 — CID 163851066

IUPAC2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one
SMILESCOC(C)C(N)C(=O)N1CC[C@H](O)[C@H]1Cc1c(Cl)[nH]c2cc(F)ccc12
InChIInChI=1S/C18H23ClFN3O3/c1-9(26-2)16(21)18(25)23-6-5-15(24)14(23)8-12-11-4-3-10(20)7-13(11)22-17(12)19/h3-4,7,9,14-16,22,24H,5-6,8,21H2,1-2H3/t9?,14-,15+,16?/m1/s1
InChIKeyOUJUSTLXYJWCKV-PJWHXOITSA-N
MW383.85 g/mol
LogP1.83
Rot. Bonds5

About 2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one

2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one (PubChem CID 163851066) has the molecular formula C18H23ClFN3O3 and a molecular weight of 383.85 g/mol. Its IUPAC name is 2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

Compound Name2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one
PubChem CID163851066
Molecular FormulaC18H23ClFN3O3
Molecular Weight383.85 g/mol
Exact Mass383.14
IUPAC Name2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one
SMILESCOC(C)C(N)C(=O)N1CC[C@H](O)[C@H]1Cc1c(Cl)[nH]c2cc(F)ccc12
InChIInChI=1S/C18H23ClFN3O3/c1-9(26-2)16(21)18(25)23-6-5-15(24)14(23)8-12-11-4-3-10(20)7-13(11)22-17(12)19/h3-4,7,9,14-16,22,24H,5-6,8,21H2,1-2H3/t9?,14-,15+,16?/m1/s1
InChIKeyOUJUSTLXYJWCKV-PJWHXOITSA-N
XLogP1.83
TPSA91.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one?
The IUPAC name of 2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one (CID 163851066) is 2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one.
What is the SMILES notation for 2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one?
The canonical SMILES for 2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one is COC(C)C(N)C(=O)N1CC[C@H](O)[C@H]1Cc1c(Cl)[nH]c2cc(F)ccc12.
What is the InChIKey of 2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one?
The InChIKey is OUJUSTLXYJWCKV-PJWHXOITSA-N. The full InChI is InChI=1S/C18H23ClFN3O3/c1-9(26-2)16(21)18(25)23-6-5-15(24)14(23)8-12-11-4-3-10(20)7-13(11)22-17(12)19/h3-4,7,9,14-16,22,24H,5-6,8,21H2,1-2H3/t9?,14-,15+,16?/m1/s1.
What are the key properties of 2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one?
2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one has a molecular weight of 383.85 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2R,3S)-2-[(2-chloro-6-fluoro-1H-indol-3-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 163851066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).