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

C40H43BrClN5O6 — CID 175572215

IUPAC2-[[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
SMILESN#Cc1cncc(COc2cc(OCc3cccc(-c4cccc5c4CCN5CCCN4CCC(O)CC4)c3Br)c(Cl)cc2CNC(CO)C(=O)O)c1
InChIInChI=1S/C40H43BrClN5O6/c41-39-28(4-1-6-33(39)31-5-2-7-36-32(31)10-15-47(36)12-3-11-46-13-8-30(49)9-14-46)25-53-38-18-37(52-24-27-16-26(19-43)20-44-21-27)29(17-34(38)42)22-45-35(23-48)40(50)51/h1-2,4-7,16-18,20-21,30,35,45,48-49H,3,8-15,22-25H2,(H,50,51)
InChIKeyJBDVVCSQQYDZTN-UHFFFAOYSA-N
MW805.17 g/mol
LogP5.94
Rot. Bonds16

About 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

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 (PubChem CID 175572215) has the molecular formula C40H43BrClN5O6 and a molecular weight of 805.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID175572215
Molecular FormulaC40H43BrClN5O6
Molecular Weight805.17 g/mol
Exact Mass803.21
IUPAC Name2-[[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
SMILESN#Cc1cncc(COc2cc(OCc3cccc(-c4cccc5c4CCN5CCCN4CCC(O)CC4)c3Br)c(Cl)cc2CNC(CO)C(=O)O)c1
InChIInChI=1S/C40H43BrClN5O6/c41-39-28(4-1-6-33(39)31-5-2-7-36-32(31)10-15-47(36)12-3-11-46-13-8-30(49)9-14-46)25-53-38-18-37(52-24-27-16-26(19-43)20-44-21-27)29(17-34(38)42)22-45-35(23-48)40(50)51/h1-2,4-7,16-18,20-21,30,35,45,48-49H,3,8-15,22-25H2,(H,50,51)
InChIKeyJBDVVCSQQYDZTN-UHFFFAOYSA-N
XLogP5.94
TPSA151.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.17
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 164820733
(2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 164820694
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
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
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
5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 154684949
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-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431520
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-phenylacetic acid
CID 129019992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc5c4CCN5CCCN4CCC(O)CC4)c3Br)c(Cl)cc2CNC(CO)C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is JBDVVCSQQYDZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43BrClN5O6/c41-39-28(4-1-6-33(39)31-5-2-7-36-32(31)10-15-47(36)12-3-11-46-13-8-30(49)9-14-46)25-53-38-18-37(52-24-27-16-26(19-43)20-44-21-27)29(17-34(38)42)22-45-35(23-48)40(50)51/h1-2,4-7,16-18,20-21,30,35,45,48-49H,3,8-15,22-25H2,(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 805.17 g/mol, XLogP of 5.94, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175572215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).