(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid

C28H29N5O3 — CID 39033906

IUPAC(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid
SMILESO=C(Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c2c1)c1ccccc1
InChIInChI=1S/C28H29N5O3/c34-27(21-4-2-1-3-5-21)31-22-6-7-25-23(18-22)24(19-30-25)26(28(35)36)33-16-14-32(15-17-33)13-10-20-8-11-29-12-9-20/h1-9,11-12,18-19,26,30H,10,13-17H2,(H,31,34)(H,35,36)/t26-/m0/s1
InChIKeySYGLHNDQYUNUHR-SANMLTNESA-N
MW483.57 g/mol
LogP3.80
Rot. Bonds8

About (2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid

(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid (PubChem CID 39033906) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid
PubChem CID39033906
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid
SMILESO=C(Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c2c1)c1ccccc1
InChIInChI=1S/C28H29N5O3/c34-27(21-4-2-1-3-5-21)31-22-6-7-25-23(18-22)24(19-30-25)26(28(35)36)33-16-14-32(15-17-33)13-10-20-8-11-29-12-9-20/h1-9,11-12,18-19,26,30H,10,13-17H2,(H,31,34)(H,35,36)/t26-/m0/s1
InChIKeySYGLHNDQYUNUHR-SANMLTNESA-N
XLogP3.80
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid with MolForge

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Related Compounds

4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 51720723
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 51721906
2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 45495903
2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid
CID 42654626
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
(3S)-1-[(S)-(5-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid
CID 51695829
2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654926
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51716854
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
(E)-4-[[3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
CID 51720651

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid (CID 39033906) is (2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid is O=C(Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c2c1)c1ccccc1.
What is the InChIKey of (2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid?
The InChIKey is SYGLHNDQYUNUHR-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N5O3/c34-27(21-4-2-1-3-5-21)31-22-6-7-25-23(18-22)24(19-30-25)26(28(35)36)33-16-14-32(15-17-33)13-10-20-8-11-29-12-9-20/h1-9,11-12,18-19,26,30H,10,13-17H2,(H,31,34)(H,35,36)/t26-/m0/s1.
What are the key properties of (2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid?
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid has a molecular weight of 483.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 39033906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).