1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid

C42H46ClN5O8 — CID 175572247

IUPAC1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1cc(CNC(CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc3c2CCN3CCCN2CCC(O)(C(=O)O)CC2)c1Cl
InChIInChI=1S/C42H46ClN5O8/c1-27-17-31(23-46-35(24-49)40(50)51)38(55-25-29-18-28(20-44)21-45-22-29)19-37(27)56-26-30-5-2-7-34(39(30)43)32-6-3-8-36-33(32)9-14-48(36)13-4-12-47-15-10-42(54,11-16-47)41(52)53/h2-3,5-8,17-19,21-22,35,46,49,54H,4,9-16,23-26H2,1H3,(H,50,51)(H,52,53)
InChIKeyABOLCTSFVPWQTE-UHFFFAOYSA-N
MW784.31 g/mol
LogP4.94
Rot. Bonds17

About 1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid

1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 175572247) has the molecular formula C42H46ClN5O8 and a molecular weight of 784.31 g/mol. Its IUPAC name is 1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID175572247
Molecular FormulaC42H46ClN5O8
Molecular Weight784.31 g/mol
Exact Mass783.30
IUPAC Name1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1cc(CNC(CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc3c2CCN3CCCN2CCC(O)(C(=O)O)CC2)c1Cl
InChIInChI=1S/C42H46ClN5O8/c1-27-17-31(23-46-35(24-49)40(50)51)38(55-25-29-18-28(20-44)21-45-22-29)19-37(27)56-26-30-5-2-7-34(39(30)43)32-6-3-8-36-33(32)9-14-48(36)13-4-12-47-15-10-42(54,11-16-47)41(52)53/h2-3,5-8,17-19,21-22,35,46,49,54H,4,9-16,23-26H2,1H3,(H,50,51)(H,52,53)
InChIKeyABOLCTSFVPWQTE-UHFFFAOYSA-N
XLogP4.94
TPSA188.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.31
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[[2-chloro-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 162350031
2-[[5-chloro-4-[[2-chloro-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175572126
2-[[4-[[2-bromo-3-[1-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175572215
1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid
CID 145296237
1-[3-[4-[2-bromo-3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-(pyridin-3-ylmethoxy)phenoxy]methyl]phenyl]-2,3-dihydroindol-1-yl]propyl]-3-hydroxypyrrolidine-3-carboxylic acid
CID 175572202
1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129020118
1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129020176
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 139501777
(2S)-2-[[4-[[2-bromo-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid
CID 162350010
2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175138891
2-[[4-[[(1S)-4-[(1S)-1-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 174163678
2-[[5-chloro-4-[[3-[2-cyano-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 155050947

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid (CID 175572247) is 1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid is Cc1cc(CNC(CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc3c2CCN3CCCN2CCC(O)(C(=O)O)CC2)c1Cl.
What is the InChIKey of 1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is ABOLCTSFVPWQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN5O8/c1-27-17-31(23-46-35(24-49)40(50)51)38(55-25-29-18-28(20-44)21-45-22-29)19-37(27)56-26-30-5-2-7-34(39(30)43)32-6-3-8-36-33(32)9-14-48(36)13-4-12-47-15-10-42(54,11-16-47)41(52)53/h2-3,5-8,17-19,21-22,35,46,49,54H,4,9-16,23-26H2,1H3,(H,50,51)(H,52,53).
What are the key properties of 1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 784.31 g/mol, XLogP of 4.94, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-chlorophenyl]-2,3-dihydroindol-1-yl]propyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 175572247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).