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

C24H27N3O4 — CID 52933708

IUPAC(2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid
SMILESC[C@](O)(C(=O)O)c1cccc2[nH]c(C(=O)N3CCC(c4cccc(CN)c4)CC3)cc12
InChIInChI=1S/C24H27N3O4/c1-24(31,23(29)30)19-6-3-7-20-18(19)13-21(26-20)22(28)27-10-8-16(9-11-27)17-5-2-4-15(12-17)14-25/h2-7,12-13,16,26,31H,8-11,14,25H2,1H3,(H,29,30)/t24-/m1/s1
InChIKeyWDCCZRIMFITPNI-XMMPIXPASA-N
MW421.50 g/mol
LogP2.94
Rot. Bonds5

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

(2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid (PubChem CID 52933708) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid
PubChem CID52933708
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid
SMILESC[C@](O)(C(=O)O)c1cccc2[nH]c(C(=O)N3CCC(c4cccc(CN)c4)CC3)cc12
InChIInChI=1S/C24H27N3O4/c1-24(31,23(29)30)19-6-3-7-20-18(19)13-21(26-20)22(28)27-10-8-16(9-11-27)17-5-2-4-15(12-17)14-25/h2-7,12-13,16,26,31H,8-11,14,25H2,1H3,(H,29,30)/t24-/m1/s1
InChIKeyWDCCZRIMFITPNI-XMMPIXPASA-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

(2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid
CID 71008373
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[hydroxy(dimethyl)silyl]-1H-indol-4-yl]methanone
CID 90213723
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
[3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
CID 52933219
3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-quinolin-4-one
CID 22265985
2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
CID 52935523
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone
CID 123580434
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one
CID 75964967

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid (CID 52933708) is (2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid is C[C@](O)(C(=O)O)c1cccc2[nH]c(C(=O)N3CCC(c4cccc(CN)c4)CC3)cc12.
What is the InChIKey of (2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid?
The InChIKey is WDCCZRIMFITPNI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27N3O4/c1-24(31,23(29)30)19-6-3-7-20-18(19)13-21(26-20)22(28)27-10-8-16(9-11-27)17-5-2-4-15(12-17)14-25/h2-7,12-13,16,26,31H,8-11,14,25H2,1H3,(H,29,30)/t24-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid?
(2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-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 (2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 52933708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).