methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate

C31H31N5O5 — CID 71049900

IUPACmethyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)c(=O)n(C1CCCCC1)n2-c1ccccn1
InChIInChI=1S/C31H31N5O5/c1-41-31(40)26(16-20-18-33-25-12-11-22(37)17-23(20)25)34-29(38)19-10-13-27-24(15-19)30(39)35(21-7-3-2-4-8-21)36(27)28-9-5-6-14-32-28/h5-6,9-15,17-18,21,26,33,37H,2-4,7-8,16H2,1H3,(H,34,38)/t26-/m0/s1
InChIKeyBFKAFOBWPRNTRY-SANMLTNESA-N
MW553.62 g/mol
LogP4.39
Rot. Bonds7

About methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate

methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate (PubChem CID 71049900) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
PubChem CID71049900
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Namemethyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)c(=O)n(C1CCCCC1)n2-c1ccccn1
InChIInChI=1S/C31H31N5O5/c1-41-31(40)26(16-20-18-33-25-12-11-22(37)17-23(20)25)34-29(38)19-10-13-27-24(15-19)30(39)35(21-7-3-2-4-8-21)36(27)28-9-5-6-14-32-28/h5-6,9-15,17-18,21,26,33,37H,2-4,7-8,16H2,1H3,(H,34,38)/t26-/m0/s1
InChIKeyBFKAFOBWPRNTRY-SANMLTNESA-N
XLogP4.39
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
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CID 23378444
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
CID 69317062
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11099560
3-(5-hydroxy-1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 58677416
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 2508993
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
methyl (2R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(1H-indol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate (CID 71049900) is methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1ccc2c(c1)c(=O)n(C1CCCCC1)n2-c1ccccn1.
What is the InChIKey of methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate?
The InChIKey is BFKAFOBWPRNTRY-SANMLTNESA-N. The full InChI is InChI=1S/C31H31N5O5/c1-41-31(40)26(16-20-18-33-25-12-11-22(37)17-23(20)25)34-29(38)19-10-13-27-24(15-19)30(39)35(21-7-3-2-4-8-21)36(27)28-9-5-6-14-32-28/h5-6,9-15,17-18,21,26,33,37H,2-4,7-8,16H2,1H3,(H,34,38)/t26-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate?
methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate has a molecular weight of 553.62 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-cyclohexyl-3-oxo-1-pyridin-2-ylindazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate is sourced from PubChem (CID 71049900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).