(2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid

C24H27N3O4 — CID 71008373

IUPAC(2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid
SMILESC[C@@](O)(C(=O)O)c1ccc2cc(C(=O)N3CCC(c4cccc(CN)c4)CC3)[nH]c2c1
InChIInChI=1S/C24H27N3O4/c1-24(31,23(29)30)19-6-5-18-12-21(26-20(18)13-19)22(28)27-9-7-16(8-10-27)17-4-2-3-15(11-17)14-25/h2-6,11-13,16,26,31H,7-10,14,25H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyQOKFEBYJSAVUHW-DEOSSOPVSA-N
MW421.50 g/mol
LogP2.94
Rot. Bonds5

About (2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid

(2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid (PubChem CID 71008373) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid
PubChem CID71008373
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid
SMILESC[C@@](O)(C(=O)O)c1ccc2cc(C(=O)N3CCC(c4cccc(CN)c4)CC3)[nH]c2c1
InChIInChI=1S/C24H27N3O4/c1-24(31,23(29)30)19-6-5-18-12-21(26-20(18)13-19)22(28)27-9-7-16(8-10-27)17-4-2-3-15(11-17)14-25/h2-6,11-13,16,26,31H,7-10,14,25H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyQOKFEBYJSAVUHW-DEOSSOPVSA-N
XLogP2.94
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid
CID 52933708
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 23587338
2-[3-[1-(1H-indole-2-carbonyl)piperidin-4-yl]phenoxy]acetic acid
CID 22399450
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[7-[hydroxy(dimethyl)silyl]naphthalen-2-yl]methanone
CID 90213570
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[hydroxy(dimethyl)silyl]-1H-indol-4-yl]methanone
CID 90213723
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 23587301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid (CID 71008373) is (2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid is C[C@@](O)(C(=O)O)c1ccc2cc(C(=O)N3CCC(c4cccc(CN)c4)CC3)[nH]c2c1.
What is the InChIKey of (2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid?
The InChIKey is QOKFEBYJSAVUHW-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-24(31,23(29)30)19-6-5-18-12-21(26-20(18)13-19)22(28)27-9-7-16(8-10-27)17-4-2-3-15(11-17)14-25/h2-6,11-13,16,26,31H,7-10,14,25H2,1H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid?
(2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid has a molecular weight of 421.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 71008373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).