(2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid

C25H26N4O4 — CID 39039003

IUPAC(2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C25H26N4O4/c30-23-15-21(18-6-2-4-8-22(18)33-23)26-9-10-28-11-13-29(14-12-28)24(25(31)32)19-16-27-20-7-3-1-5-17(19)20/h1-8,15-16,24,26-27H,9-14H2,(H,31,32)/t24-/m0/s1
InChIKeyNWHRXLNSMWTXKI-DEOSSOPVSA-N
MW446.51 g/mol
LogP3.13
Rot. Bonds7

About (2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid

(2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid (PubChem CID 39039003) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid
PubChem CID39039003
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C25H26N4O4/c30-23-15-21(18-6-2-4-8-22(18)33-23)26-9-10-28-11-13-29(14-12-28)24(25(31)32)19-16-27-20-7-3-1-5-17(19)20/h1-8,15-16,24,26-27H,9-14H2,(H,31,32)/t24-/m0/s1
InChIKeyNWHRXLNSMWTXKI-DEOSSOPVSA-N
XLogP3.13
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342629
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342674
(2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 39339728
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42651044
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
4-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342538
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29136747
2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654926
(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 29112289
4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
CID 121417612

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid (CID 39039003) is (2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid is O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1.
What is the InChIKey of (2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid?
The InChIKey is NWHRXLNSMWTXKI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-23-15-21(18-6-2-4-8-22(18)33-23)26-9-10-28-11-13-29(14-12-28)24(25(31)32)19-16-27-20-7-3-1-5-17(19)20/h1-8,15-16,24,26-27H,9-14H2,(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid?
(2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid has a molecular weight of 446.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indol-3-yl)-2-[4-[2-[(2-oxochromen-4-yl)amino]ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 39039003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).