(2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

C25H23N3O5 — CID 164566283

IUPAC(2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1ccc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)nc1
InChIInChI=1S/C25H23N3O5/c29-15-20(25(30)31)26-13-16-4-7-24(27-14-16)28-9-8-19-18(2-1-3-21(19)28)17-5-6-22-23(12-17)33-11-10-32-22/h1-9,12,14,20,26,29H,10-11,13,15H2,(H,30,31)/t20-/m0/s1
InChIKeyHHTNCCXANQIGMN-FQEVSTJZSA-N
MW445.48 g/mol
LogP3.00
Rot. Bonds7

About (2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 164566283) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
PubChem CID164566283
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name(2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1ccc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)nc1
InChIInChI=1S/C25H23N3O5/c29-15-20(25(30)31)26-13-16-4-7-24(27-14-16)28-9-8-19-18(2-1-3-21(19)28)17-5-6-22-23(12-17)33-11-10-32-22/h1-9,12,14,20,26,29H,10-11,13,15H2,(H,30,31)/t20-/m0/s1
InChIKeyHHTNCCXANQIGMN-FQEVSTJZSA-N
XLogP3.00
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(3-hydroxypropoxy)phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471356
2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175078890
(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 118434702
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
CID 120510749
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471352
5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde
CID 164566427
(2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 118434769
2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 118434828
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-methylpiperidin-3-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471279
2-[[7-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-[(2-cyano-4-pyridinyl)methoxy]-2,1,3-benzoxadiazol-4-yl]methylamino]-3-hydroxypropanoic acid
CID 175349855
(2R)-3-phenyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]propanoic acid
CID 120511564
2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 164566273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (CID 164566283) is (2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NCc1ccc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)nc1.
What is the InChIKey of (2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is HHTNCCXANQIGMN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23N3O5/c29-15-20(25(30)31)26-13-16-4-7-24(27-14-16)28-9-8-19-18(2-1-3-21(19)28)17-5-6-22-23(12-17)33-11-10-32-22/h1-9,12,14,20,26,29H,10-11,13,15H2,(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 445.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 164566283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).