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

C39H41Cl2N5O6 — CID 175572126

IUPAC2-[[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
SMILESN#Cc1cncc(COc2cc(OCc3cccc(-c4cccc5c4CCN5CCCN4CCC(O)C4)c3Cl)c(Cl)cc2CNC(CO)C(=O)O)c1
InChIInChI=1S/C39H41Cl2N5O6/c40-33-15-28(20-44-34(22-47)39(49)50)36(51-23-26-14-25(17-42)18-43-19-26)16-37(33)52-24-27-4-1-6-32(38(27)41)30-5-2-7-35-31(30)9-13-46(35)11-3-10-45-12-8-29(48)21-45/h1-2,4-7,14-16,18-19,29,34,44,47-48H,3,8-13,20-24H2,(H,49,50)
InChIKeyAVAGWKQYXIDSRH-UHFFFAOYSA-N
MW746.69 g/mol
LogP5.44
Rot. Bonds16

About 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

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 (PubChem CID 175572126) has the molecular formula C39H41Cl2N5O6 and a molecular weight of 746.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID175572126
Molecular FormulaC39H41Cl2N5O6
Molecular Weight746.69 g/mol
Exact Mass745.24
IUPAC Name2-[[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
SMILESN#Cc1cncc(COc2cc(OCc3cccc(-c4cccc5c4CCN5CCCN4CCC(O)C4)c3Cl)c(Cl)cc2CNC(CO)C(=O)O)c1
InChIInChI=1S/C39H41Cl2N5O6/c40-33-15-28(20-44-34(22-47)39(49)50)36(51-23-26-14-25(17-42)18-43-19-26)16-37(33)52-24-27-4-1-6-32(38(27)41)30-5-2-7-35-31(30)9-13-46(35)11-3-10-45-12-8-29(48)21-45/h1-2,4-7,14-16,18-19,29,34,44,47-48H,3,8-13,20-24H2,(H,49,50)
InChIKeyAVAGWKQYXIDSRH-UHFFFAOYSA-N
XLogP5.44
TPSA151.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.69
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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-[[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
(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
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
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
(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
5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129019956
(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
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175340879
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 154684963
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc5c4CCN5CCCN4CCC(O)C4)c3Cl)c(Cl)cc2CNC(CO)C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is AVAGWKQYXIDSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41Cl2N5O6/c40-33-15-28(20-44-34(22-47)39(49)50)36(51-23-26-14-25(17-42)18-43-19-26)16-37(33)52-24-27-4-1-6-32(38(27)41)30-5-2-7-35-31(30)9-13-46(35)11-3-10-45-12-8-29(48)21-45/h1-2,4-7,14-16,18-19,29,34,44,47-48H,3,8-13,20-24H2,(H,49,50).
What are the key properties of 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?
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 has a molecular weight of 746.69 g/mol, XLogP of 5.44, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175572126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).