4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid

C24H25ClN4O5 — CID 39045688

IUPAC4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c[nH]c2c1
InChIInChI=1S/C24H25ClN4O5/c25-15-2-1-3-17(12-15)28-8-10-29(11-9-28)23(24(33)34)19-14-26-20-13-16(4-5-18(19)20)27-21(30)6-7-22(31)32/h1-5,12-14,23,26H,6-11H2,(H,27,30)(H,31,32)(H,33,34)/t23-/m1/s1
InChIKeyKKORHHKUHOKNLB-HSZRJFAPSA-N
MW484.94 g/mol
LogP3.57
Rot. Bonds8

About 4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid

4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid (PubChem CID 39045688) has the molecular formula C24H25ClN4O5 and a molecular weight of 484.94 g/mol. Its IUPAC name is 4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
PubChem CID39045688
Molecular FormulaC24H25ClN4O5
Molecular Weight484.94 g/mol
Exact Mass484.15
IUPAC Name4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c[nH]c2c1
InChIInChI=1S/C24H25ClN4O5/c25-15-2-1-3-17(12-15)28-8-10-29(11-9-28)23(24(33)34)19-14-26-20-13-16(4-5-18(19)20)27-21(30)6-7-22(31)32/h1-5,12-14,23,26H,6-11H2,(H,27,30)(H,31,32)(H,33,34)/t23-/m1/s1
InChIKeyKKORHHKUHOKNLB-HSZRJFAPSA-N
XLogP3.57
TPSA125.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39044851
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
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720332
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-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 45492779
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid
CID 39338899
4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 39036311
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 39047320
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 51720723

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid (CID 39045688) is 4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c[nH]c2c1.
What is the InChIKey of 4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The InChIKey is KKORHHKUHOKNLB-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25ClN4O5/c25-15-2-1-3-17(12-15)28-8-10-29(11-9-28)23(24(33)34)19-14-26-20-13-16(4-5-18(19)20)27-21(30)6-7-22(31)32/h1-5,12-14,23,26H,6-11H2,(H,27,30)(H,31,32)(H,33,34)/t23-/m1/s1.
What are the key properties of 4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid has a molecular weight of 484.94 g/mol, XLogP of 3.57, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39045688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).