(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid

C23H32N4O4 — CID 29137086

IUPAC(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CC(=O)N4CCCCCC4)CC3)c2c1
InChIInChI=1S/C23H32N4O4/c1-31-17-6-7-20-18(14-17)19(15-24-20)22(23(29)30)27-12-10-25(11-13-27)16-21(28)26-8-4-2-3-5-9-26/h6-7,14-15,22,24H,2-5,8-13,16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyNCRXWCVQYNECLD-QFIPXVFZSA-N
MW428.53 g/mol
LogP2.32
Rot. Bonds6

About (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid

(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid (PubChem CID 29137086) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
PubChem CID29137086
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CC(=O)N4CCCCCC4)CC3)c2c1
InChIInChI=1S/C23H32N4O4/c1-31-17-6-7-20-18(14-17)19(15-24-20)22(23(29)30)27-12-10-25(11-13-27)16-21(28)26-8-4-2-3-5-9-26/h6-7,14-15,22,24H,2-5,8-13,16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyNCRXWCVQYNECLD-QFIPXVFZSA-N
XLogP2.32
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid with MolForge

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Related Compounds

(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid
CID 29140537
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42651044
(2R)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29139197
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
1-(azepan-1-yl)-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 47538961
2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654637
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42650374
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29132596
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42651859

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid (CID 29137086) is (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid is COc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CC(=O)N4CCCCCC4)CC3)c2c1.
What is the InChIKey of (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The InChIKey is NCRXWCVQYNECLD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-31-17-6-7-20-18(14-17)19(15-24-20)22(23(29)30)27-12-10-25(11-13-27)16-21(28)26-8-4-2-3-5-9-26/h6-7,14-15,22,24H,2-5,8-13,16H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid has a molecular weight of 428.53 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29137086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).