4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid

C24H24N6O5 — CID 39045617

IUPAC4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
SMILESN#Cc1cccnc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1
InChIInChI=1S/C24H24N6O5/c25-13-15-2-1-7-26-23(15)30-10-8-29(9-11-30)22(24(34)35)18-14-27-19-12-16(3-4-17(18)19)28-20(31)5-6-21(32)33/h1-4,7,12,14,22,27H,5-6,8-11H2,(H,28,31)(H,32,33)(H,34,35)/t22-/m0/s1
InChIKeyYBDKLRUFOKMESL-QFIPXVFZSA-N
MW476.49 g/mol
LogP2.19
Rot. Bonds8

About 4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid

4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid (PubChem CID 39045617) has the molecular formula C24H24N6O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is 4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
PubChem CID39045617
Molecular FormulaC24H24N6O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
SMILESN#Cc1cccnc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1
InChIInChI=1S/C24H24N6O5/c25-13-15-2-1-7-26-23(15)30-10-8-29(9-11-30)22(24(34)35)18-14-27-19-12-16(3-4-17(18)19)28-20(31)5-6-21(32)33/h1-4,7,12,14,22,27H,5-6,8-11H2,(H,28,31)(H,32,33)(H,34,35)/t22-/m0/s1
InChIKeyYBDKLRUFOKMESL-QFIPXVFZSA-N
XLogP2.19
TPSA162.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

4-[[3-[carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 42654248
(2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719174
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045688
4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39044851
4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 45492779
4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39047715
4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 39036311
4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 51720723
(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid
CID 39338899
(2R)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720176
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid (CID 39045617) is 4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid is N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1.
What is the InChIKey of 4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The InChIKey is YBDKLRUFOKMESL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N6O5/c25-13-15-2-1-7-26-23(15)30-10-8-29(9-11-30)22(24(34)35)18-14-27-19-12-16(3-4-17(18)19)28-20(31)5-6-21(32)33/h1-4,7,12,14,22,27H,5-6,8-11H2,(H,28,31)(H,32,33)(H,34,35)/t22-/m0/s1.
What are the key properties of 4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid has a molecular weight of 476.49 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39045617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).