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

C39H42BrClN4O8 — CID 175572202

IUPAC1-[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
SMILESO=C(O)C(CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)(C(=O)O)C3)c2Br)cc1OCc1cccnc1
InChIInChI=1S/C39H42BrClN4O8/c40-36-26(23-53-35-18-34(52-22-25-5-3-12-42-19-25)27(17-31(35)41)20-43-32(21-46)37(47)48)6-1-8-30(36)28-7-2-9-33-29(28)10-15-45(33)14-4-13-44-16-11-39(51,24-44)38(49)50/h1-3,5-9,12,17-19,32,43,46,51H,4,10-11,13-16,20-24H2,(H,47,48)(H,49,50)
InChIKeyUFPBFZSVADFAOC-UHFFFAOYSA-N
MW810.14 g/mol
LogP5.13
Rot. Bonds17

About 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

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 (PubChem CID 175572202) has the molecular formula C39H42BrClN4O8 and a molecular weight of 810.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID175572202
Molecular FormulaC39H42BrClN4O8
Molecular Weight810.14 g/mol
Exact Mass808.19
IUPAC Name1-[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
SMILESO=C(O)C(CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)(C(=O)O)C3)c2Br)cc1OCc1cccnc1
InChIInChI=1S/C39H42BrClN4O8/c40-36-26(23-53-35-18-34(52-22-25-5-3-12-42-19-25)27(17-31(35)41)20-43-32(21-46)37(47)48)6-1-8-30(36)28-7-2-9-33-29(28)10-15-45(33)14-4-13-44-16-11-39(51,24-44)38(49)50/h1-3,5-9,12,17-19,32,43,46,51H,4,10-11,13-16,20-24H2,(H,47,48)(H,49,50)
InChIKeyUFPBFZSVADFAOC-UHFFFAOYSA-N
XLogP5.13
TPSA164.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.14
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(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-[[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-[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-[[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
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
(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-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166905806
(2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal
CID 139501737
(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
2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175482243
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)(C(=O)O)C3)c2Br)cc1OCc1cccnc1.
What is the InChIKey of 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?
The InChIKey is UFPBFZSVADFAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42BrClN4O8/c40-36-26(23-53-35-18-34(52-22-25-5-3-12-42-19-25)27(17-31(35)41)20-43-32(21-46)37(47)48)6-1-8-30(36)28-7-2-9-33-29(28)10-15-45(33)14-4-13-44-16-11-39(51,24-44)38(49)50/h1-3,5-9,12,17-19,32,43,46,51H,4,10-11,13-16,20-24H2,(H,47,48)(H,49,50).
What are the key properties of 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?
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 has a molecular weight of 810.14 g/mol, XLogP of 5.13, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175572202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).