2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

C21H22FN5O4 — CID 45491365

IUPAC2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
SMILESO=C(O)Cn1cc(C(C(=O)O)N2CCCN(c3ncccn3)CC2)c2ccc(F)cc21
InChIInChI=1S/C21H22FN5O4/c22-14-3-4-15-16(12-27(13-18(28)29)17(15)11-14)19(20(30)31)25-7-2-8-26(10-9-25)21-23-5-1-6-24-21/h1,3-6,11-12,19H,2,7-10,13H2,(H,28,29)(H,30,31)
InChIKeyBRGRODJDSBVZCB-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.99
Rot. Bonds6

About 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid (PubChem CID 45491365) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
PubChem CID45491365
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
SMILESO=C(O)Cn1cc(C(C(=O)O)N2CCCN(c3ncccn3)CC2)c2ccc(F)cc21
InChIInChI=1S/C21H22FN5O4/c22-14-3-4-15-16(12-27(13-18(28)29)17(15)11-14)19(20(30)31)25-7-2-8-26(10-9-25)21-23-5-1-6-24-21/h1,3-6,11-12,19H,2,7-10,13H2,(H,28,29)(H,30,31)
InChIKeyBRGRODJDSBVZCB-UHFFFAOYSA-N
XLogP1.99
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
CID 51721142
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 51974359
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45495662
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51717285
(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
CID 51720443
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45496088
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 51720558
3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45493194
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
CID 51721039
3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45495591
2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 45495694
2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45494040

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid (CID 45491365) is 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid is O=C(O)Cn1cc(C(C(=O)O)N2CCCN(c3ncccn3)CC2)c2ccc(F)cc21.
What is the InChIKey of 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
The InChIKey is BRGRODJDSBVZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c22-14-3-4-15-16(12-27(13-18(28)29)17(15)11-14)19(20(30)31)25-7-2-8-26(10-9-25)21-23-5-1-6-24-21/h1,3-6,11-12,19H,2,7-10,13H2,(H,28,29)(H,30,31).
What are the key properties of 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid has a molecular weight of 427.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 45491365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).