4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid

C25H29N5O5 — CID 51720723

IUPAC4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c2c1
InChIInChI=1S/C25H29N5O5/c31-22(3-4-23(32)33)28-18-1-2-21-19(15-18)20(16-27-21)24(25(34)35)30-13-11-29(12-14-30)10-7-17-5-8-26-9-6-17/h1-2,5-6,8-9,15-16,24,27H,3-4,7,10-14H2,(H,28,31)(H,32,33)(H,34,35)/t24-/m1/s1
InChIKeyJBNZKGRQWBWHMB-XMMPIXPASA-N
MW479.54 g/mol
LogP2.35
Rot. Bonds10

About 4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid

4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid (PubChem CID 51720723) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
PubChem CID51720723
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c2c1
InChIInChI=1S/C25H29N5O5/c31-22(3-4-23(32)33)28-18-1-2-21-19(15-18)20(16-27-21)24(25(34)35)30-13-11-29(12-14-30)10-7-17-5-8-26-9-6-17/h1-2,5-6,8-9,15-16,24,27H,3-4,7,10-14H2,(H,28,31)(H,32,33)(H,34,35)/t24-/m1/s1
InChIKeyJBNZKGRQWBWHMB-XMMPIXPASA-N
XLogP2.35
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid
CID 39033906
4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 45492779
4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 39036311
4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39044851
2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654926
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045688
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
(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
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045617
4-[[3-[carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 42654248

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid (CID 51720723) is 4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c2c1.
What is the InChIKey of 4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is JBNZKGRQWBWHMB-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29N5O5/c31-22(3-4-23(32)33)28-18-1-2-21-19(15-18)20(16-27-21)24(25(34)35)30-13-11-29(12-14-30)10-7-17-5-8-26-9-6-17/h1-2,5-6,8-9,15-16,24,27H,3-4,7,10-14H2,(H,28,31)(H,32,33)(H,34,35)/t24-/m1/s1.
What are the key properties of 4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 479.54 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 51720723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).