2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

C22H25N5O5 — CID 45495662

IUPAC2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCCN(c3ncccn3)CC1)cn2CC(=O)O
InChIInChI=1S/C22H25N5O5/c1-32-15-4-5-18-16(12-15)17(13-27(18)14-19(28)29)20(21(30)31)25-8-3-9-26(11-10-25)22-23-6-2-7-24-22/h2,4-7,12-13,20H,3,8-11,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyHXTTVUKECAUSFZ-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.86
Rot. Bonds7

About 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid (PubChem CID 45495662) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
PubChem CID45495662
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCCN(c3ncccn3)CC1)cn2CC(=O)O
InChIInChI=1S/C22H25N5O5/c1-32-15-4-5-18-16(12-15)17(13-27(18)14-19(28)29)20(21(30)31)25-8-3-9-26(11-10-25)22-23-6-2-7-24-22/h2,4-7,12-13,20H,3,8-11,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyHXTTVUKECAUSFZ-UHFFFAOYSA-N
XLogP1.86
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid
CID 51717574
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
CID 51718305
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45491365
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45493355
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
CID 45495495
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
CID 51721496
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45494588
3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid
CID 45494742
2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 45495694
(2S)-2-[1-(carboxymethyl)indol-3-yl]-2-(4-phenylpiperazin-1-yl)acetic acid
CID 51721039
(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51719698
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 51974359

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid (CID 45495662) is 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid is COc1ccc2c(c1)c(C(C(=O)O)N1CCCN(c3ncccn3)CC1)cn2CC(=O)O.
What is the InChIKey of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
The InChIKey is HXTTVUKECAUSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-32-15-4-5-18-16(12-15)17(13-27(18)14-19(28)29)20(21(30)31)25-8-3-9-26(11-10-25)22-23-6-2-7-24-22/h2,4-7,12-13,20H,3,8-11,14H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid?
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid has a molecular weight of 439.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 45495662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).