benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate

C25H22N4O2 — CID 134974611

IUPACbenzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate
SMILESO=C(OCc1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc2cc[nH]c2n1
InChIInChI=1S/C25H22N4O2/c30-25(31-16-17-6-2-1-3-7-17)22(14-19-15-27-21-9-5-4-8-20(19)21)28-23-11-10-18-12-13-26-24(18)29-23/h1-13,15,22,27H,14,16H2,(H2,26,28,29)/t22-/m1/s1
InChIKeyYKLCZBWKGXOJJY-JOCHJYFZSA-N
MW410.48 g/mol
LogP4.81
Rot. Bonds7

About benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate

benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate (PubChem CID 134974611) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate
PubChem CID134974611
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Namebenzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate
SMILESO=C(OCc1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc2cc[nH]c2n1
InChIInChI=1S/C25H22N4O2/c30-25(31-16-17-6-2-1-3-7-17)22(14-19-15-27-21-9-5-4-8-20(19)21)28-23-11-10-18-12-13-26-24(18)29-23/h1-13,15,22,27H,14,16H2,(H2,26,28,29)/t22-/m1/s1
InChIKeyYKLCZBWKGXOJJY-JOCHJYFZSA-N
XLogP4.81
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
(2S)-3-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanamide
CID 56888255
benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate
CID 143202801
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
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CID 177443805
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate?
The IUPAC name of benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate (CID 134974611) is benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate.
What is the SMILES notation for benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate?
The canonical SMILES for benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate is O=C(OCc1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc2cc[nH]c2n1.
What is the InChIKey of benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate?
The InChIKey is YKLCZBWKGXOJJY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22N4O2/c30-25(31-16-17-6-2-1-3-7-17)22(14-19-15-27-21-9-5-4-8-20(19)21)28-23-11-10-18-12-13-26-24(18)29-23/h1-13,15,22,27H,14,16H2,(H2,26,28,29)/t22-/m1/s1.
What are the key properties of benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate?
benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate has a molecular weight of 410.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(1H-indol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)propanoate is sourced from PubChem (CID 134974611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).